[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate

C33H38N2O3 — CID 123957224

IUPAC[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
SMILESCCCCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC
InChIInChI=1S/C33H38N2O3/c1-4-6-7-8-9-10-14-17-30(34-38-24(3)36)26-18-20-31-28(22-26)29-23-27(19-21-32(29)35(31)5-2)33(37)25-15-12-11-13-16-25/h11-13,15-16,18-23H,4-10,14,17H2,1-3H3
InChIKeyZIEXFNLRZRYTOA-UHFFFAOYSA-N
MW510.68 g/mol
LogP8.45
Rot. Bonds13

About [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate

[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate (PubChem CID 123957224) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate.

Molecular Properties

Compound Name[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
PubChem CID123957224
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate
SMILESCCCCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC
InChIInChI=1S/C33H38N2O3/c1-4-6-7-8-9-10-14-17-30(34-38-24(3)36)26-18-20-31-28(22-26)29-23-27(19-21-32(29)35(31)5-2)33(37)25-15-12-11-13-16-25/h11-13,15-16,18-23H,4-10,14,17H2,1-3H3
InChIKeyZIEXFNLRZRYTOA-UHFFFAOYSA-N
XLogP8.45
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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] acetate
CID 156846362
[(E)-1-[4-[3-[(E)-N-acetyloxy-C-heptylcarbonimidoyl]-6-(4-sulfanylbenzoyl)carbazol-9-yl]phenyl]ethylideneamino] acetate
CID 173498317
[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
CID 59148525
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]hex-4-ynylideneamino] acetate
CID 58122004
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] thiophene-2-carboxylate
CID 156846309
[(E)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-5-phenylpent-4-ynylidene]amino] acetate
CID 58122005
1-[6-(4-butoxybenzoyl)-9-ethylcarbazol-3-yl]heptan-1-one
CID 156846255
[[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxohexan-2-ylidene]amino] acetate
CID 123819915
[(E)-[1-[9-ethyl-6-(2-hydroxy-2-methylpropanoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463660
[(Z)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(3-methylcyclopentyl)propylidene]amino] acetate
CID 172921191
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
[(E)-[(5E)-5-acetyloxyimino-1-[9-ethyl-6-[hydroxy(thiophen-2-yl)methyl]carbazol-3-yl]-5-[9-ethyl-6-(thiophene-2-carbonyl)carbazol-3-yl]pentylidene]amino] acetate
CID 166654186

Frequently Asked Questions

What is the IUPAC name of [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate?
The IUPAC name of [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate (CID 123957224) is [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate.
What is the SMILES notation for [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate?
The canonical SMILES for [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate is CCCCCCCCCC(=NOC(C)=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3)ccc1n2CC.
What is the InChIKey of [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate?
The InChIKey is ZIEXFNLRZRYTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-4-6-7-8-9-10-14-17-30(34-38-24(3)36)26-18-20-31-28(22-26)29-23-27(19-21-32(29)35(31)5-2)33(37)25-15-12-11-13-16-25/h11-13,15-16,18-23H,4-10,14,17H2,1-3H3.
What are the key properties of [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate?
[1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate has a molecular weight of 510.68 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-benzoyl-9-ethylcarbazol-3-yl)decylideneamino] acetate is sourced from PubChem (CID 123957224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).