[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate

C74H75F4N5O10 — CID 172984934

IUPAC[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(/C(=N/OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C46H46F4N2O4.C28H29N3O6/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;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;7-15,18H,6,16H2,1-5H3/b51-42+;29-28-
InChIKeyNGUROVGSDDLYMY-DJHXHHSBSA-N
MW1270.43 g/mol
LogP17.68
Rot. Bonds24

About [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]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;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (PubChem CID 172984934) has the molecular formula C74H75F4N5O10 and a molecular weight of 1270.43 g/mol. Its IUPAC name is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
PubChem CID172984934
Molecular FormulaC74H75F4N5O10
Molecular Weight1270.43 g/mol
Exact Mass1269.55
IUPAC Name[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
SMILESCCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCn1c2ccc(/C(=N/OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C46H46F4N2O4.C28H29N3O6/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;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;7-15,18H,6,16H2,1-5H3/b51-42+;29-28-
InChIKeyNGUROVGSDDLYMY-DJHXHHSBSA-N
XLogP17.68
TPSA175.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001270.43
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate with MolForge

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Related Compounds

[(E)-[[2,4-bis(2,2,2-trifluoroethoxy)phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3,4,4,5,5-octafluoropentoxy)phenyl]methylidene]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)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(3,3,3-trifluoropropoxy)phenyl]methylidene]amino] acetate
CID 172954691
[(E)-[[11-(2-ethylhexyl)-8-nitrobenzo[a]carbazol-5-yl]-[4-(2,2,3-trifluorobutoxy)phenyl]methylidene]amino] acetate
CID 130327054
[(Z)-[[5-(2,6-dichlorobenzoyl)-11-(2-ethylhexyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
CID 154041839
[(E)-[(9,9-dimethyl-7-nitrooxyfluoren-2-yl)-phenylmethylidene]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-[6-(2-methylbenzoyl)-9-propylcarbazol-3-yl]ethylideneamino] acetate
CID 172989172
[[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 76678118
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate
CID 118347566
[(E)-[[11-(2-ethylhexyl)-3-methoxy-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate
CID 87281153
[11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 87281144
[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2-methoxyethoxy)phenyl]methanone
CID 142715472
[(Z)-[[4-[(E)-but-2-en-2-yl]phenyl]-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate
CID 88586993
[(Z)-[(2Z,4Z)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(2,2,3,3-tetrafluoropropoxy)hepta-2,4,6-trienylidene]amino] acetate
CID 172923973
[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate
CID 162463661

Frequently Asked Questions

What is the IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The IUPAC name of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate (CID 172984934) is [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate.
What is the SMILES notation for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The canonical SMILES for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is 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(=N/OC(C)=O)c3ccc(OC(C)COC)cc3C)cc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate?
The InChIKey is NGUROVGSDDLYMY-DJHXHHSBSA-N. The full InChI is InChI=1S/C46H46F4N2O4.C28H29N3O6/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;1-6-30-26-11-7-20(14-24(26)25-15-21(31(33)34)8-12-27(25)30)28(29-37-19(4)32)23-10-9-22(13-17(23)2)36-18(3)16-35-5/h10-13,15-24,31,45H,7-9,14,25-26H2,1-6H3;7-15,18H,6,16H2,1-5H3/b51-42+;29-28-.
What are the key properties of [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]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;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate has a molecular weight of 1270.43 g/mol, XLogP of 17.68, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate;[(Z)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] acetate is sourced from PubChem (CID 172984934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).