2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid

C23H18BrF2NO4 — CID 110165649

IUPAC2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C23H18BrF2NO4/c24-18-8-7-17(21(26)11-18)12-27(13-22(28)29)23(30)16-4-2-6-20(10-16)31-14-15-3-1-5-19(25)9-15/h1-11H,12-14H2,(H,28,29)
InChIKeyZKSZASSXWCNJCW-UHFFFAOYSA-N
MW490.30 g/mol
LogP5.03
Rot. Bonds8

About 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid

2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid (PubChem CID 110165649) has the molecular formula C23H18BrF2NO4 and a molecular weight of 490.30 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid
PubChem CID110165649
Molecular FormulaC23H18BrF2NO4
Molecular Weight490.30 g/mol
Exact Mass489.04
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc(OCc2cccc(F)c2)c1
InChIInChI=1S/C23H18BrF2NO4/c24-18-8-7-17(21(26)11-18)12-27(13-22(28)29)23(30)16-4-2-6-20(10-16)31-14-15-3-1-5-19(25)9-15/h1-11H,12-14H2,(H,28,29)
InChIKeyZKSZASSXWCNJCW-UHFFFAOYSA-N
XLogP5.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.30
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluorophenyl)methoxy]benzoic acid
CID 6463764
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
N-[(2-fluorophenyl)methyl]-N-methyl-3-phenylmethoxybenzamide
CID 30253357
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
CID 110165651
1-[3-[(3-fluorophenyl)methoxy]phenyl]-3-phenylpropan-1-one
CID 146006671
2-[(4-bromo-2-fluorophenyl)methyl-[2-(4-methylphenoxy)benzoyl]amino]acetic acid
CID 129453539
2,3-dibromo-1-[3-[(3-fluorophenyl)methoxy]phenyl]propan-1-one
CID 146006635
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-fluorobenzene
CID 43438767
2-[(2-chloro-4-fluorophenyl)methyl-[4-[(2-fluorophenyl)methoxy]benzoyl]amino]acetic acid
CID 155988170
2-[3-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 60604617
3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 66913001
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid (CID 110165649) is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid is O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1cccc(OCc2cccc(F)c2)c1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid?
The InChIKey is ZKSZASSXWCNJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF2NO4/c24-18-8-7-17(21(26)11-18)12-27(13-22(28)29)23(30)16-4-2-6-20(10-16)31-14-15-3-1-5-19(25)9-15/h1-11H,12-14H2,(H,28,29).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)methyl-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid has a molecular weight of 490.30 g/mol, XLogP of 5.03, 8 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-[3-[(3-fluorophenyl)methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 110165649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).