[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate

C43H46N2O7 — CID 156846312

IUPAC[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C43H46N2O7/c1-5-8-11-17-38(44-52-29(4)46)42(48)33-21-25-40-37(27-33)36-26-32(20-24-39(36)45(40)28-30(7-3)14-9-6-2)41(47)31-18-22-35(23-19-31)51-43(49)50-34-15-12-10-13-16-34/h10,12-13,15-16,18-27,30H,5-9,11,14,17,28H2,1-4H3/b44-38+
InChIKeyVCGRSMGJUTWRFR-PDHICSTQSA-N
MW702.85 g/mol
LogP10.50
Rot. Bonds17

About [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate

[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate (PubChem CID 156846312) has the molecular formula C43H46N2O7 and a molecular weight of 702.85 g/mol. Its IUPAC name is [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
PubChem CID156846312
Molecular FormulaC43H46N2O7
Molecular Weight702.85 g/mol
Exact Mass702.33
IUPAC Name[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C43H46N2O7/c1-5-8-11-17-38(44-52-29(4)46)42(48)33-21-25-40-37(27-33)36-26-32(20-24-39(36)45(40)28-30(7-3)14-9-6-2)41(47)31-18-22-35(23-19-31)51-43(49)50-34-15-12-10-13-16-34/h10,12-13,15-16,18-27,30H,5-9,11,14,17,28H2,1-4H3/b44-38+
InChIKeyVCGRSMGJUTWRFR-PDHICSTQSA-N
XLogP10.50
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.85
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[(Z)-1-[6-[5-[6-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]thiophene-2-carbonyl]-9-(2-ethylhexyl)carbazol-3-yl]ethylideneamino] acetate
CID 167244680
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate (CID 156846312) is [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate is CCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Oc4ccccc4)cc3)ccc1n2CC(CC)CCCC.
What is the InChIKey of [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate?
The InChIKey is VCGRSMGJUTWRFR-PDHICSTQSA-N. The full InChI is InChI=1S/C43H46N2O7/c1-5-8-11-17-38(44-52-29(4)46)42(48)33-21-25-40-37(27-33)36-26-32(20-24-39(36)45(40)28-30(7-3)14-9-6-2)41(47)31-18-22-35(23-19-31)51-43(49)50-34-15-12-10-13-16-34/h10,12-13,15-16,18-27,30H,5-9,11,14,17,28H2,1-4H3/b44-38+.
What are the key properties of [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate?
[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate has a molecular weight of 702.85 g/mol, XLogP of 10.50, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate is sourced from PubChem (CID 156846312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).