2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid

C17H15BrFNO4 — CID 22093450

IUPAC2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO4/c1-10-2-5-15(24-9-16(21)22)13(6-10)17(23)20-8-11-3-4-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)
InChIKeyRTVYLMOYEJCWKS-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.29
Rot. Bonds6

About 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid

2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid (PubChem CID 22093450) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
PubChem CID22093450
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C17H15BrFNO4/c1-10-2-5-15(24-9-16(21)22)13(6-10)17(23)20-8-11-3-4-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22)
InChIKeyRTVYLMOYEJCWKS-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-3-methylsulfanylphenoxy]acetic acid
CID 150413757
ethyl 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-5-fluorophenoxy]acetate
CID 69452500
4-bromo-N-[2-(2,4-dimethylphenoxy)ethyl]-2-fluorobenzamide
CID 8531936
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
CID 80999969
2,5-dibromo-N-[(2,4-difluorophenyl)methyl]benzamide
CID 114372185
N-[(2,4-dichlorophenyl)methyl]-2-methoxy-5-methylbenzamide
CID 9268844
2-(5-bromo-2-ethylphenoxy)acetic acid
CID 151411352
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylbenzamide
CID 79791419
2-fluoro-N-[(2-fluorophenyl)methyl]-5-methylbenzamide
CID 62510380
N-[(4-bromo-2-fluorophenyl)methyl]-2-[(E)-2-ethoxypent-2-enoxy]-4-fluoro-5-morpholin-4-ylbenzamide
CID 142035589
4-bromo-N-[(2,4-difluorophenyl)methyl]-2-hydroxybenzamide
CID 62045941
5-bromo-N-[(2,4-dichlorophenyl)methyl]-2-(2-methylpropoxy)benzamide
CID 46762526

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid (CID 22093450) is 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C(=O)NCc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid?
The InChIKey is RTVYLMOYEJCWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-10-2-5-15(24-9-16(21)22)13(6-10)17(23)20-8-11-3-4-12(18)7-14(11)19/h2-7H,8-9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid?
2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid has a molecular weight of 396.21 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2-fluorophenyl)methylcarbamoyl]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 22093450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).