(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate

C32H22ClNO2 — CID 163820516

IUPAC(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate
SMILESO=C(Oc1cc(-c2ccccc2)c2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C32H22ClNO2/c33-25-16-17-29-28(18-25)31-27(23-12-6-2-7-13-23)19-26(36-32(35)24-14-8-3-9-15-24)20-30(31)34(29)21-22-10-4-1-5-11-22/h1-20H,21H2
InChIKeyNUZIHLUFIOKRSO-UHFFFAOYSA-N
MW487.99 g/mol
LogP8.38
Rot. Bonds5

About (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate

(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate (PubChem CID 163820516) has the molecular formula C32H22ClNO2 and a molecular weight of 487.99 g/mol. Its IUPAC name is (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate.

Molecular Properties

Compound Name(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate
PubChem CID163820516
Molecular FormulaC32H22ClNO2
Molecular Weight487.99 g/mol
Exact Mass487.13
IUPAC Name(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate
SMILESO=C(Oc1cc(-c2ccccc2)c2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C32H22ClNO2/c33-25-16-17-29-28(18-25)31-27(23-12-6-2-7-13-23)19-26(36-32(35)24-14-8-3-9-15-24)20-30(31)34(29)21-22-10-4-1-5-11-22/h1-20H,21H2
InChIKeyNUZIHLUFIOKRSO-UHFFFAOYSA-N
XLogP8.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891
methyl 3-[(5-chloro-2-phenylindol-1-yl)methyl]benzoate
CID 67684782
1-(1-benzyl-5-chloro-2-methylindol-3-yl)ethanone
CID 23552892
10-benzyl-2-chloro-7-methylacridin-9-one
CID 139792411
(3,4,5-trifluorophenyl) 4-(2-phenylphenyl)benzoate
CID 141390157
3-[3-[(1-benzyl-5-chloro-2-hydroxyindol-3-yl)diazenyl]-2-hydroxyphenyl]benzoic acid
CID 135424907
ethyl 1-benzyl-6-chloro-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 69477265
methyl 3-[[5-chloro-2-oxo-3-(4-phenylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 172633091
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
[4-[(4-chlorophenyl)carbamoylamino]phenyl] benzoate
CID 155294828
9-benzyl-7-methoxy-5-methylcarbazol-3-ol
CID 132551459

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate?
The IUPAC name of (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate (CID 163820516) is (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate.
What is the SMILES notation for (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate?
The canonical SMILES for (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate is O=C(Oc1cc(-c2ccccc2)c2c3cc(Cl)ccc3n(Cc3ccccc3)c2c1)c1ccccc1.
What is the InChIKey of (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate?
The InChIKey is NUZIHLUFIOKRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22ClNO2/c33-25-16-17-29-28(18-25)31-27(23-12-6-2-7-13-23)19-26(36-32(35)24-14-8-3-9-15-24)20-30(31)34(29)21-22-10-4-1-5-11-22/h1-20H,21H2.
What are the key properties of (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate?
(9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate has a molecular weight of 487.99 g/mol, XLogP of 8.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-6-chloro-4-phenylcarbazol-2-yl) benzoate is sourced from PubChem (CID 163820516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).