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

C21H14BrNO6 — CID 1249686

IUPAC4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO6/c22-13-3-1-12(2-4-13)19(24)23-14-5-7-15(8-6-14)29-16-9-10-17(20(25)26)18(11-16)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyVNAGWPDGWQJRJM-UHFFFAOYSA-N
MW456.25 g/mol
LogP4.89
Rot. Bonds6

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

4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid (PubChem CID 1249686) has the molecular formula C21H14BrNO6 and a molecular weight of 456.25 g/mol. Its IUPAC name is 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
PubChem CID1249686
Molecular FormulaC21H14BrNO6
Molecular Weight456.25 g/mol
Exact Mass455.00
IUPAC Name4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrNO6/c22-13-3-1-12(2-4-13)19(24)23-14-5-7-15(8-6-14)29-16-9-10-17(20(25)26)18(11-16)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)
InChIKeyVNAGWPDGWQJRJM-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-bromobenzoyl)amino]phenoxy]phthalic acid
CID 18506122
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843
4-[3-[(4-phenylbenzoyl)amino]phenoxy]phthalic acid
CID 3107993
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
4-[2-[(4-acetamidobenzoyl)amino]phenoxy]phthalic acid
CID 18506130
4-[4-[(4-bromophenyl)carbamoyl]phenyl]benzoic acid
CID 155193999
4-bromo-N-[4-(2,6-dimethylphenoxy)phenyl]benzamide
CID 4686155
N-[4-(4-bromophenoxy)phenyl]furan-3-carboxamide
CID 24531773
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
2-[(4-acetamidobenzoyl)amino]-5-bromobenzoic acid
CID 5181471

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid (CID 1249686) is 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid is O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
The InChIKey is VNAGWPDGWQJRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO6/c22-13-3-1-12(2-4-13)19(24)23-14-5-7-15(8-6-14)29-16-9-10-17(20(25)26)18(11-16)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 4-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid?
4-[4-[(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-[4-[(4-bromobenzoyl)amino]phenoxy]phthalic acid is sourced from PubChem (CID 1249686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).