2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid

C23H19BrFNO4 — CID 129453539

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid
SMILESCc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C23H19BrFNO4/c1-15-6-10-18(11-7-15)30-21-5-3-2-4-19(21)23(29)26(14-22(27)28)13-16-8-9-17(24)12-20(16)25/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyAYXVYXBEEBMFRC-UHFFFAOYSA-N
MW472.31 g/mol
LogP5.42
Rot. Bonds7

About 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid

2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid (PubChem CID 129453539) has the molecular formula C23H19BrFNO4 and a molecular weight of 472.31 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid
PubChem CID129453539
Molecular FormulaC23H19BrFNO4
Molecular Weight472.31 g/mol
Exact Mass471.05
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid
SMILESCc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2ccc(Br)cc2F)cc1
InChIInChI=1S/C23H19BrFNO4/c1-15-6-10-18(11-7-15)30-21-5-3-2-4-19(21)23(29)26(14-22(27)28)13-16-8-9-17(24)12-20(16)25/h2-12H,13-14H2,1H3,(H,27,28)
InChIKeyAYXVYXBEEBMFRC-UHFFFAOYSA-N
XLogP5.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-methylphenoxy)benzoyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
CID 110165592
2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid
CID 110165649
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
CID 110165651
2-(4-bromo-2-fluorophenyl)-1-(2-methylphenyl)ethanone
CID 55096453
2-hydroxy-1-[2-(4-methylphenoxy)phenyl]prop-2-en-1-one
CID 141161669
2-[(4-bromo-2-fluorophenyl)methyl-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
CID 124950546
2-[(4-bromo-2-fluorophenyl)methoxy]benzamide
CID 7640045
2-[[4-[(2-fluorophenyl)methoxy]benzoyl]-[(4-methylphenyl)methyl]amino]acetic acid
CID 110165619
ethyl 2-(4-bromophenoxy)benzoate
CID 23464800
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
2-(4-fluorophenoxy)-5-methylbenzoic acid
CID 22767862
3-[carboxymethyl-(2-methoxybenzoyl)amino]propanoic acid
CID 82324907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid (CID 129453539) is 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid is Cc1ccc(Oc2ccccc2C(=O)N(CC(=O)O)Cc2ccc(Br)cc2F)cc1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid?
The InChIKey is AYXVYXBEEBMFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFNO4/c1-15-6-10-18(11-7-15)30-21-5-3-2-4-19(21)23(29)26(14-22(27)28)13-16-8-9-17(24)12-20(16)25/h2-12H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid has a molecular weight of 472.31 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 129453539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).