2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid

C25H24ClNO4 — CID 91119623

IUPAC2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc(C(=O)N(Cl)CCc2ccccc2)cc1
InChIInChI=1S/C25H24ClNO4/c1-17-14-20(16-23(28)29)15-18(2)24(17)31-22-10-8-21(9-11-22)25(30)27(26)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,29)
InChIKeyLIULGVUUWRQVIC-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.56
Rot. Bonds8

About 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid

2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid (PubChem CID 91119623) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid
PubChem CID91119623
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C)c1Oc1ccc(C(=O)N(Cl)CCc2ccccc2)cc1
InChIInChI=1S/C25H24ClNO4/c1-17-14-20(16-23(28)29)15-18(2)24(17)31-22-10-8-21(9-11-22)25(30)27(26)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,29)
InChIKeyLIULGVUUWRQVIC-UHFFFAOYSA-N
XLogP5.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[3,5-dimethyl-4-[4-(2-oxo-2-phenylacetyl)phenoxy]phenyl]-2,6-dimethylphenoxy]phenyl]-2-phenylethane-1,2-dione
CID 101495595
ethane;2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]acetic acid
CID 143661194
5-chloro-7-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 123421774
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[3-bromo-4-(4-hydroxy-3-phenoxyphenoxy)-5-methylphenyl]acetic acid
CID 67534294
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
2-[4-[4-[4-(4-chlorophenyl)butanoyl]phenoxy]-3-methylphenyl]acetic acid
CID 146993998
N-chloro-N-(2-phenylethoxy)benzamide
CID 13352725
2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
CID 159371031
2-[2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenoxy]phenyl]acetic acid
CID 66774694
4-[4-[2-[4-(4-carboxyphenoxy)-3,5-dimethylphenyl]butan-2-yl]-2,6-dimethylphenoxy]benzoic acid
CID 23140757
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid?
The IUPAC name of 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid (CID 91119623) is 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(C)c1Oc1ccc(C(=O)N(Cl)CCc2ccccc2)cc1.
What is the InChIKey of 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid?
The InChIKey is LIULGVUUWRQVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-17-14-20(16-23(28)29)15-18(2)24(17)31-22-10-8-21(9-11-22)25(30)27(26)13-12-19-6-4-3-5-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid?
2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid has a molecular weight of 437.92 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[chloro(2-phenylethyl)carbamoyl]phenoxy]-3,5-dimethylphenyl]acetic acid is sourced from PubChem (CID 91119623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).