4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid

C20H21ClO4 — CID 146594323

IUPAC4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid
SMILESCC(CC(=O)O)C(C)Oc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClO4/c1-13(11-20(23)24)14(2)25-18-9-5-16(6-10-18)19(22)12-15-3-7-17(21)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)
InChIKeyCDQQXMCCAHKQCM-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.64
Rot. Bonds8

About 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid

4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid (PubChem CID 146594323) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid
PubChem CID146594323
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Name4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid
SMILESCC(CC(=O)O)C(C)Oc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClO4/c1-13(11-20(23)24)14(2)25-18-9-5-16(6-10-18)19(22)12-15-3-7-17(21)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)
InChIKeyCDQQXMCCAHKQCM-UHFFFAOYSA-N
XLogP4.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(4-chlorophenyl)acetyl]phenoxy]acetic acid
CID 167266699
[4-[2-(4-chlorophenyl)acetyl]phenyl] methyl carbonate
CID 146593862
methyl 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,3-dimethylbutanoate
CID 146594284
3-[4-[2-(4-chlorophenyl)acetyl]phenoxy]propanoic acid
CID 146594189
(3R)-3-[[2-(4-chlorophenyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 1263720
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3927464
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
CID 146593972
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid
CID 154115811
2-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 63411309
1-[4-(aminomethyl)phenyl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 53407120
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid (CID 146594323) is 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid is CC(CC(=O)O)C(C)Oc1ccc(C(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid?
The InChIKey is CDQQXMCCAHKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-13(11-20(23)24)14(2)25-18-9-5-16(6-10-18)19(22)12-15-3-7-17(21)8-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid?
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid has a molecular weight of 360.84 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid is sourced from PubChem (CID 146594323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).