4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid

C21H14BrNO6 — CID 18506122

IUPAC4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyCNPVDHZFEFLWDV-UHFFFAOYSA-N
MW456.25 g/mol
LogP4.89
Rot. Bonds6

About 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid

4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 18506122) has the molecular formula C21H14BrNO6 and a molecular weight of 456.25 g/mol. Its IUPAC name is 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
PubChem CID18506122
Molecular FormulaC21H14BrNO6
Molecular Weight456.25 g/mol
Exact Mass455.00
IUPAC Name4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyCNPVDHZFEFLWDV-UHFFFAOYSA-N
XLogP4.89
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.25
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(4-acetamidobenzoyl)amino]phenoxy]phthalic acid
CID 18506130
4-[2-[(2-carboxybenzoyl)amino]phenoxy]phthalic acid
CID 18506111
4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
CID 1249686
4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid
CID 18506214
4-bromo-N-[2-oxo-2-(2-phenoxyanilino)ethyl]benzamide
CID 112771581
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
5-bromo-2-hydroxy-N-(2-phenoxyphenyl)benzamide
CID 20604832
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
4-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54791158
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
3,4-dihydroxy-N-(2-phenoxyphenyl)benzamide
CID 113199337

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid (CID 18506122) is 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is CNPVDHZFEFLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO6/c22-13-7-5-12(6-8-13)19(24)23-17-3-1-2-4-18(17)29-14-9-10-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid has a molecular weight of 456.25 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-bromobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 18506122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).