9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid

C27H18ClNO4 — CID 141445343

IUPAC9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1cc(OCc3ccccc3)ccc1n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32)
InChIKeyXDESPVVGZZQWSE-UHFFFAOYSA-N
MW455.90 g/mol
LogP6.41
Rot. Bonds5

About 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid

9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid (PubChem CID 141445343) has the molecular formula C27H18ClNO4 and a molecular weight of 455.90 g/mol. Its IUPAC name is 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid
PubChem CID141445343
Molecular FormulaC27H18ClNO4
Molecular Weight455.90 g/mol
Exact Mass455.09
IUPAC Name9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)c1cc(OCc3ccccc3)ccc1n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H18ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32)
InChIKeyXDESPVVGZZQWSE-UHFFFAOYSA-N
XLogP6.41
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.90
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445339
9-(4-chlorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445345
benzyl 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-carboxylate
CID 154136063
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
4-phenylmethoxybenzoic acid
CID 68896574
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
[3-(hydroxymethyl)-2-methylindol-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 99971797
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
2-methyl-1-(4-phenylmethoxybenzoyl)indole-3-carbohydrazide
CID 99971684
2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
CID 10324815
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
3-[(4-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117178702

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid?
The IUPAC name of 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid (CID 141445343) is 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid?
The canonical SMILES for 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid is O=C(O)c1ccc2c(c1)c1cc(OCc3ccccc3)ccc1n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid?
The InChIKey is XDESPVVGZZQWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-15H,16H2,(H,31,32).
What are the key properties of 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid?
9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid has a molecular weight of 455.90 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorobenzoyl)-6-phenylmethoxycarbazole-3-carboxylic acid is sourced from PubChem (CID 141445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).