9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate

C40H33BrN2O4 — CID 162219375

IUPAC9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate
SMILESCOC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccccc1)c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C20H17NO2.C12H9N.C8H7BrO2/c1-23-20(22)18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11-8(10)6-4-2-3-5-7(6)9/h2-15H,1H3;1-8,13H;2-5H,1H3
InChIKeyZTXKMGUWKRTWCW-UHFFFAOYSA-N
MW685.62 g/mol
LogP10.50
Rot. Bonds5

About 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate

9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate (PubChem CID 162219375) has the molecular formula C40H33BrN2O4 and a molecular weight of 685.62 g/mol. Its IUPAC name is 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate.

Molecular Properties

Compound Name9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate
PubChem CID162219375
Molecular FormulaC40H33BrN2O4
Molecular Weight685.62 g/mol
Exact Mass684.16
IUPAC Name9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate
SMILESCOC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccccc1)c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C20H17NO2.C12H9N.C8H7BrO2/c1-23-20(22)18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11-8(10)6-4-2-3-5-7(6)9/h2-15H,1H3;1-8,13H;2-5H,1H3
InChIKeyZTXKMGUWKRTWCW-UHFFFAOYSA-N
XLogP10.50
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.62
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromobenzoate;methyl 2-(4-phenyl-N-(4-phenylphenyl)anilino)benzoate;4-phenyl-N-(4-phenylphenyl)aniline
CID 161007877
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
9H-carbazole-1-carboxylic acid;methyl 9H-carbazole-1-carboxylate
CID 175444407
9H-carbazole;bis(N,N-diphenylaniline)
CID 174838898
9H-carbazole;carbonic acid
CID 67577328
9H-carbazole;propanoic acid
CID 68841226
methyl 2-(N-(2-chloroacetyl)anilino)benzoate
CID 13170986
methyl 9H-pyrido[3,4-b]indole-4-carboxylate
CID 11345149
methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
CID 71127556
methyl 2-bromo-5H-pyrido[3,2-b]indole-4-carboxylate
CID 141272509
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate?
The IUPAC name of 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate (CID 162219375) is 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate.
What is the SMILES notation for 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate?
The canonical SMILES for 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate is COC(=O)c1ccccc1Br.COC(=O)c1ccccc1N(c1ccccc1)c1ccccc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate?
The InChIKey is ZTXKMGUWKRTWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2.C12H9N.C8H7BrO2/c1-23-20(22)18-14-8-9-15-19(18)21(16-10-4-2-5-11-16)17-12-6-3-7-13-17;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11-8(10)6-4-2-3-5-7(6)9/h2-15H,1H3;1-8,13H;2-5H,1H3.
What are the key properties of 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate?
9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate has a molecular weight of 685.62 g/mol, XLogP of 10.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;methyl 2-bromobenzoate;methyl 2-(N-phenylanilino)benzoate is sourced from PubChem (CID 162219375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).