[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C140H126Cl2F4N6O16S4 — CID 172947603

IUPAC[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C46H46F4N2O4.C34H29ClN2O4S.C31H24ClNO4S2.C29H27NO4S/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;33-29+;30-26+
InChIKeyRPCZRNRAULXMSZ-CNRTTWSUSA-N
MW2423.74 g/mol
LogP35.73
Rot. Bonds45

About [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 172947603) has the molecular formula C140H126Cl2F4N6O16S4 and a molecular weight of 2423.74 g/mol. Its IUPAC name is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
PubChem CID172947603
Molecular FormulaC140H126Cl2F4N6O16S4
Molecular Weight2423.74 g/mol
Exact Mass2420.74
IUPAC Name[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
SMILESCC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21
InChIInChI=1S/C46H46F4N2O4.C34H29ClN2O4S.C31H24ClNO4S2.C29H27NO4S/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;33-29+;30-26+
InChIKeyRPCZRNRAULXMSZ-CNRTTWSUSA-N
XLogP35.73
TPSA289.29 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds45
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002423.74
LogP ≤ 535.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 172947603) is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CC(=O)O/N=C(\CCC(C)C)c1ccc(Sc2ccc(C(=O)c3cc4ccccc4o3)cc2)cc1.CC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(C)=O)cc2c2cc(C(=O)c3ccccc3C)ccc21.
What is the InChIKey of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
The InChIKey is RPCZRNRAULXMSZ-CNRTTWSUSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C34H29ClN2O4S.C31H24ClNO4S2.C29H27NO4S/c1-7-9-14-31(8-2)25-52-39-20-19-32(42(51-56-30(6)53)35-17-12-13-18-40(35)55-26-46(49,50)45(47)48)23-36(39)37-24-38(33-15-10-11-16-34(33)43(37)52)44(54)41-28(4)21-27(3)22-29(41)5;1-4-37-31-15-9-23(33(39)27-8-6-5-7-21(27)2)19-28(31)29-20-24(10-16-32(29)37)34(40)30(36-41-22(3)38)17-18-42-26-13-11-25(35)12-14-26;1-21(34)37-33-29(19-20-38-26-17-11-25(32)12-18-26)31(36)24-9-15-28(16-10-24)39-27-13-7-23(8-14-27)30(35)22-5-3-2-4-6-22;1-19(2)8-17-26(30-34-20(3)31)21-9-13-24(14-10-21)35-25-15-11-22(12-16-25)29(32)28-18-23-6-4-5-7-27(23)33-28/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;5-16,19-20H,4,17-18H2,1-3H3;2-18H,19-20H2,1H3;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;33-29+;30-26+.
What are the key properties of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?
[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 2423.74 g/mol, XLogP of 35.73, 45 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]amino] acetate;[(E)-[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] acetate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 172947603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).