[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid

C41H53N3O6 — CID 156846319

IUPAC[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(N(CC)CC)cc3)ccc1n2CC(CC)CCCC.O=CO
InChIInChI=1S/C40H51N3O4.CH2O2/c1-7-12-14-16-36(41-47-28(6)44)40(46)32-20-24-38-35(26-32)34-25-31(19-23-37(34)43(38)27-29(9-3)15-13-8-2)39(45)30-17-21-33(22-18-30)42(10-4)11-5;2-1-3/h17-26,29H,7-16,27H2,1-6H3;1H,(H,2,3)/b41-36+;
InChIKeyLZTPNDOSZURCBL-VQKDWEPRSA-N
MW683.89 g/mol
LogP9.47
Rot. Bonds18

About [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid

[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid (PubChem CID 156846319) has the molecular formula C41H53N3O6 and a molecular weight of 683.89 g/mol. Its IUPAC name is [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid.

Molecular Properties

Compound Name[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
PubChem CID156846319
Molecular FormulaC41H53N3O6
Molecular Weight683.89 g/mol
Exact Mass683.39
IUPAC Name[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
SMILESCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(N(CC)CC)cc3)ccc1n2CC(CC)CCCC.O=CO
InChIInChI=1S/C40H51N3O4.CH2O2/c1-7-12-14-16-36(41-47-28(6)44)40(46)32-20-24-38-35(26-32)34-25-31(19-23-37(34)43(38)27-29(9-3)15-13-8-2)39(45)30-17-21-33(22-18-30)42(10-4)11-5;2-1-3/h17-26,29H,7-16,27H2,1-6H3;1H,(H,2,3)/b41-36+;
InChIKeyLZTPNDOSZURCBL-VQKDWEPRSA-N
XLogP9.47
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
(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] acetate
CID 156846362
[(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
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
propyl 4-acetyloxyimino-5-[11-(2-ethylhexyl)-5-nitrobenzo[a]carbazol-8-yl]-5-oxopentanoate
CID 123399455
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid?
The IUPAC name of [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid (CID 156846319) is [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid.
What is the SMILES notation for [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid?
The canonical SMILES for [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid is CCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(N(CC)CC)cc3)ccc1n2CC(CC)CCCC.O=CO.
What is the InChIKey of [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid?
The InChIKey is LZTPNDOSZURCBL-VQKDWEPRSA-N. The full InChI is InChI=1S/C40H51N3O4.CH2O2/c1-7-12-14-16-36(41-47-28(6)44)40(46)32-20-24-38-35(26-32)34-25-31(19-23-37(34)43(38)27-29(9-3)15-13-8-2)39(45)30-17-21-33(22-18-30)42(10-4)11-5;2-1-3/h17-26,29H,7-16,27H2,1-6H3;1H,(H,2,3)/b41-36+;.
What are the key properties of [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid?
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid has a molecular weight of 683.89 g/mol, XLogP of 9.47, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid is sourced from PubChem (CID 156846319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).