(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one

C33H30N2O4 — CID 168727824

IUPAC(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one
SMILESCCCCCC/C(=N\O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(O)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-2-3-4-8-11-29(34-39)33(38)24-15-19-31-28(21-24)27-20-23(32(37)22-12-16-26(36)17-13-22)14-18-30(27)35(31)25-9-6-5-7-10-25/h5-7,9-10,12-21,36,39H,2-4,8,11H2,1H3/b34-29+
InChIKeyAGFYTFDVTVMCAN-RIHQVDFKSA-N
MW518.61 g/mol
LogP7.70
Rot. Bonds10

About (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one

(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one (PubChem CID 168727824) has the molecular formula C33H30N2O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one.

Molecular Properties

Compound Name(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one
PubChem CID168727824
Molecular FormulaC33H30N2O4
Molecular Weight518.61 g/mol
Exact Mass518.22
IUPAC Name(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one
SMILESCCCCCC/C(=N\O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(O)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C33H30N2O4/c1-2-3-4-8-11-29(34-39)33(38)24-15-19-31-28(21-24)27-20-23(32(37)22-12-16-26(36)17-13-22)14-18-30(27)35(31)25-9-6-5-7-10-25/h5-7,9-10,12-21,36,39H,2-4,8,11H2,1H3/b34-29+
InChIKeyAGFYTFDVTVMCAN-RIHQVDFKSA-N
XLogP7.70
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
1-(9-phenylcarbazol-3-yl)pentan-1-one
CID 140927753
2-hydroxyimino-1-phenylhexan-1-one
CID 71332647
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
[4-[6-[(2E)-2-acetyloxyiminooctanoyl]-9-ethylcarbazole-3-carbonyl]phenyl] acetate
CID 156846362
2-oxo-2-(9-phenylcarbazol-3-yl)acetic acid
CID 22287027
methyl 9-(4-octylphenyl)-6-[9-(4-octylphenyl)carbazole-3-carbonyl]carbazole-3-carboxylate
CID 101462869
butan-1-ol;(4-hydroxyphenyl)-phenylmethanone;titanium
CID 59487979
[(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)decylideneamino] acetate
CID 123957224
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one?
The IUPAC name of (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one (CID 168727824) is (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one.
What is the SMILES notation for (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one?
The canonical SMILES for (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one is CCCCCC/C(=N\O)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(O)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one?
The InChIKey is AGFYTFDVTVMCAN-RIHQVDFKSA-N. The full InChI is InChI=1S/C33H30N2O4/c1-2-3-4-8-11-29(34-39)33(38)24-15-19-31-28(21-24)27-20-23(32(37)22-12-16-26(36)17-13-22)14-18-30(27)35(31)25-9-6-5-7-10-25/h5-7,9-10,12-21,36,39H,2-4,8,11H2,1H3/b34-29+.
What are the key properties of (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one?
(2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one has a molecular weight of 518.61 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[6-(4-hydroxybenzoyl)-9-phenylcarbazol-3-yl]-2-hydroxyiminooctan-1-one is sourced from PubChem (CID 168727824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).