2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid

C17H14BrNO6 — CID 110148269

IUPAC2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(Br)c2OCC(=O)O)cc1
InChIInChI=1S/C17H14BrNO6/c1-24-17(23)10-5-7-11(8-6-10)19-16(22)12-3-2-4-13(18)15(12)25-9-14(20)21/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyIHKGWMAPVJJIHX-UHFFFAOYSA-N
MW408.20 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid

2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid (PubChem CID 110148269) has the molecular formula C17H14BrNO6 and a molecular weight of 408.20 g/mol. Its IUPAC name is 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid
PubChem CID110148269
Molecular FormulaC17H14BrNO6
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Name2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(NC(=O)c2cccc(Br)c2OCC(=O)O)cc1
InChIInChI=1S/C17H14BrNO6/c1-24-17(23)10-5-7-11(8-6-10)19-16(22)12-3-2-4-13(18)15(12)25-9-14(20)21/h2-8H,9H2,1H3,(H,19,22)(H,20,21)
InChIKeyIHKGWMAPVJJIHX-UHFFFAOYSA-N
XLogP2.95
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[(5-bromonaphthalene-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 1354324
methyl 4-[(2-hydroxy-3-methylbenzoyl)amino]benzoate
CID 43422488
methyl 4-[(2-iodo-3-methylbenzoyl)amino]benzoate
CID 38886727
methyl 4-[(2-phenylmethoxybenzoyl)amino]benzoate
CID 4946351
methyl 4-[[[2-[2-(phenylcarbamoyl)phenoxy]acetyl]amino]methyl]benzoate
CID 7919593
methyl 4-[(3,5-dibromo-4-ethoxyphenyl)carbamoyl]benzoate
CID 67041561
methyl 4-[(2-pentoxybenzoyl)amino]benzoate
CID 4946584
5-bromo-N-[4-(2-methylpropanoylamino)phenyl]naphthalene-1-carboxamide
CID 1298059
2-bromo-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 3704326
methyl 4-[(2-azidobenzoyl)amino]benzoate
CID 102433026
methyl 4-[(4-bromo-3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 1258829
methyl 4-[(3,5-dibromo-2,6-dihydroxybenzoyl)amino]benzoate
CID 10160753

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid (CID 110148269) is 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid is COC(=O)c1ccc(NC(=O)c2cccc(Br)c2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid?
The InChIKey is IHKGWMAPVJJIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO6/c1-24-17(23)10-5-7-11(8-6-10)19-16(22)12-3-2-4-13(18)15(12)25-9-14(20)21/h2-8H,9H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid?
2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid has a molecular weight of 408.20 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(4-methoxycarbonylphenyl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 110148269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).