[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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

C109H102ClF4N5O12S2 — CID 172919582

IUPAC[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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.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.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;1-19(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;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;30-26+
InChIKeyBTWYEFKIKIVPQW-XPHJAAATSA-N
MW1849.62 g/mol
LogP27.72
Rot. Bonds34

About [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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)-[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 172919582) has the molecular formula C109H102ClF4N5O12S2 and a molecular weight of 1849.62 g/mol. Its IUPAC name is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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)-[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 CID172919582
Molecular FormulaC109H102ClF4N5O12S2
Molecular Weight1849.62 g/mol
Exact Mass1847.66
IUPAC Name[(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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.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.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;1-19(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;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;30-26+
InChIKeyBTWYEFKIKIVPQW-XPHJAAATSA-N
XLogP27.72
TPSA216.49 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds34
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.62
LogP ≤ 527.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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)-[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)-[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)-[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 172919582) is [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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)-[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)-[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.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)-[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 BTWYEFKIKIVPQW-XPHJAAATSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C34H29ClN2O4S.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;1-19(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;4-7,9-16,18-19H,8,17H2,1-3H3/b51-42+;36-30+;30-26+.
What are the key properties of [(E)-[1-[4-[4-(1-benzofuran-2-carbonyl)phenyl]sulfanylphenyl]-4-methylpentylidene]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)-[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 1849.62 g/mol, XLogP of 27.72, 34 rotatable bonds, 0 hydrogen bond donors, and 19 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)-[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 172919582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).