[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate

C44H48N2O6 — CID 156846277

IUPAC[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Cc4ccccc4)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C44H48N2O6/c1-5-8-11-17-39(45-52-30(4)47)44(50)35-21-25-41-38(28-35)37-27-34(20-24-40(37)46(41)29-31(7-3)14-9-6-2)43(49)33-18-22-36(23-19-33)51-42(48)26-32-15-12-10-13-16-32/h10,12-13,15-16,18-25,27-28,31H,5-9,11,14,17,26,29H2,1-4H3/b45-39+
InChIKeyGCKZMDSUVGVLQF-UGEXAEMASA-N
MW700.88 g/mol
LogP10.07
Rot. Bonds18

About [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate

[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate (PubChem CID 156846277) has the molecular formula C44H48N2O6 and a molecular weight of 700.88 g/mol. Its IUPAC name is [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
PubChem CID156846277
Molecular FormulaC44H48N2O6
Molecular Weight700.88 g/mol
Exact Mass700.35
IUPAC Name[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Cc4ccccc4)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C44H48N2O6/c1-5-8-11-17-39(45-52-30(4)47)44(50)35-21-25-41-38(28-35)37-27-34(20-24-40(37)46(41)29-31(7-3)14-9-6-2)43(49)33-18-22-36(23-19-33)51-42(48)26-32-15-12-10-13-16-32/h10,12-13,15-16,18-25,27-28,31H,5-9,11,14,17,26,29H2,1-4H3/b45-39+
InChIKeyGCKZMDSUVGVLQF-UGEXAEMASA-N
XLogP10.07
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.88
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate with MolForge

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Related Compounds

[(E)-[1-[9-(2-ethylhexyl)-6-(4-phenoxycarbonyloxybenzoyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate
CID 156846312
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
(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
[[1-[9-(2-ethylhexyl)-6-nitrocarbazol-3-yl]-2-phenylethylidene]amino] acetate
CID 76678131
[(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
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
[[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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate (CID 156846277) is [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate is CCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(=O)Cc4ccccc4)cc3)ccc1n2CC(CC)CCCC.
What is the InChIKey of [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate?
The InChIKey is GCKZMDSUVGVLQF-UGEXAEMASA-N. The full InChI is InChI=1S/C44H48N2O6/c1-5-8-11-17-39(45-52-30(4)47)44(50)35-21-25-41-38(28-35)37-27-34(20-24-40(37)46(41)29-31(7-3)14-9-6-2)43(49)33-18-22-36(23-19-33)51-42(48)26-32-15-12-10-13-16-32/h10,12-13,15-16,18-25,27-28,31H,5-9,11,14,17,26,29H2,1-4H3/b45-39+.
What are the key properties of [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate?
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate has a molecular weight of 700.88 g/mol, XLogP of 10.07, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate is sourced from PubChem (CID 156846277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).