(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one

C37H46N2O3 — CID 166731425

IUPAC(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
SMILESCCCCCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(C)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C37H46N2O3/c1-6-9-11-12-14-33(38-42-5)37(41)30-20-22-35-32(24-30)31-23-29(36(40)28-17-15-26(4)16-18-28)19-21-34(31)39(35)25-27(8-3)13-10-7-2/h15-24,27H,6-14,25H2,1-5H3/b38-33+
InChIKeyRWFXHYPJSZWSFY-NNIBMBRCSA-N
MW566.79 g/mol
LogP9.71
Rot. Bonds16

About (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one

(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one (PubChem CID 166731425) has the molecular formula C37H46N2O3 and a molecular weight of 566.79 g/mol. Its IUPAC name is (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one.

Molecular Properties

Compound Name(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
PubChem CID166731425
Molecular FormulaC37H46N2O3
Molecular Weight566.79 g/mol
Exact Mass566.35
IUPAC Name(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
SMILESCCCCCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(C)cc3)ccc1n2CC(CC)CCCC
InChIInChI=1S/C37H46N2O3/c1-6-9-11-12-14-33(38-42-5)37(41)30-20-22-35-32(24-30)31-23-29(36(40)28-17-15-26(4)16-18-28)19-21-34(31)39(35)25-27(8-3)13-10-7-2/h15-24,27H,6-14,25H2,1-5H3/b38-33+
InChIKeyRWFXHYPJSZWSFY-NNIBMBRCSA-N
XLogP9.71
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', '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
[(E)-[1-[6-[4-(diethylamino)benzoyl]-9-(2-ethylhexyl)carbazol-3-yl]-1-oxoheptan-2-ylidene]amino] acetate;formic acid
CID 156846319
[4-[6-[(2E)-2-acetyloxyiminoheptanoyl]-9-(2-ethylhexyl)carbazole-3-carbonyl]phenyl] 2-phenylacetate
CID 156846277
[(E)-[1-[9-(3-methoxypropyl)-6-(4-methylbenzoyl)carbazol-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 166731609
[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
9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
[4-[9-ethyl-6-[(2E)-2-hydroxyiminoheptanoyl]carbazole-3-carbonyl]phenyl] heptanoate
CID 168727814
[4-[9-ethyl-6-[(2E)-2-methoxyiminohex-5-enoyl]carbazole-3-carbonyl]phenyl] acetate
CID 166731432
[9-(2-ethylbutyl)carbazol-3-yl]-phenylmethanone
CID 70957250
ethyl 2-chloro-2-oxoacetate;ethyl 2-[6-(2-ethoxy-2-oxoacetyl)-9-(2-ethylhexyl)carbazol-3-yl]-2-oxoacetate;9-(2-ethylhexyl)carbazole
CID 159593255

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one?
The IUPAC name of (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one (CID 166731425) is (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one.
What is the SMILES notation for (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one?
The canonical SMILES for (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one is CCCCCC/C(=N\OC)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccc(C)cc3)ccc1n2CC(CC)CCCC.
What is the InChIKey of (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one?
The InChIKey is RWFXHYPJSZWSFY-NNIBMBRCSA-N. The full InChI is InChI=1S/C37H46N2O3/c1-6-9-11-12-14-33(38-42-5)37(41)30-20-22-35-32(24-30)31-23-29(36(40)28-17-15-26(4)16-18-28)19-21-34(31)39(35)25-27(8-3)13-10-7-2/h15-24,27H,6-14,25H2,1-5H3/b38-33+.
What are the key properties of (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one?
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one has a molecular weight of 566.79 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one is sourced from PubChem (CID 166731425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).