[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate

C33H34N2O6 — CID 156846362

IUPAC[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC
InChIInChI=1S/C33H34N2O6/c1-5-7-8-9-10-29(34-41-22(4)37)33(39)25-14-18-31-28(20-25)27-19-24(13-17-30(27)35(31)6-2)32(38)23-11-15-26(16-12-23)40-21(3)36/h11-20H,5-10H2,1-4H3/b34-29+
InChIKeyWLZBJBXYXROEES-RIHQVDFKSA-N
MW554.64 g/mol
LogP7.04
Rot. Bonds12

About [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate

[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate (PubChem CID 156846362) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
PubChem CID156846362
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
SMILESCCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC
InChIInChI=1S/C33H34N2O6/c1-5-7-8-9-10-29(34-41-22(4)37)33(39)25-14-18-31-28(20-25)27-19-24(13-17-30(27)35(31)6-2)32(38)23-11-15-26(16-12-23)40-21(3)36/h11-20H,5-10H2,1-4H3/b34-29+
InChIKeyWLZBJBXYXROEES-RIHQVDFKSA-N
XLogP7.04
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 57.04
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'}

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Related Compounds

[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[4-[6-[(2E)-2-acetyloxyiminopropanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846404
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[[1-[6-(2-acetyloxyimino-3-cyclohexylpropanoyl)-9-ethylcarbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 175369821
[(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
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
CID 123957224
[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
CID 166731432
[4-[9-ethyl-6-[(2E)-2-methoxyiminopropanoyl]carbazole-3-carbonyl]phenyl] acetate
CID 156846403

Frequently Asked Questions

What is the IUPAC name of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate?
The IUPAC name of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate (CID 156846362) is [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate.
What is the SMILES notation for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate?
The canonical SMILES for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate is CCCCCC/C(=N\OC(C)=O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(OC(C)=O)cc3)ccc1n2CC.
What is the InChIKey of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate?
The InChIKey is WLZBJBXYXROEES-RIHQVDFKSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-5-7-8-9-10-29(34-41-22(4)37)33(39)25-14-18-31-28(20-25)27-19-24(13-17-30(27)35(31)6-2)32(38)23-11-15-26(16-12-23)40-21(3)36/h11-20H,5-10H2,1-4H3/b34-29+.
What are the key properties of [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate?
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate has a molecular weight of 554.64 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate is sourced from PubChem (CID 156846362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).