2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid

C18H17ClO4 — CID 154115811

IUPAC2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid
SMILESCCCC(=O)c1ccc(OC(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO4/c1-2-3-16(20)12-6-10-15(11-7-12)23-17(18(21)22)13-4-8-14(19)9-5-13/h4-11,17H,2-3H2,1H3,(H,21,22)
InChIKeyNOPYONHQRFSHOP-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.53
Rot. Bonds7

About 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid

2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid (PubChem CID 154115811) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid
PubChem CID154115811
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid
SMILESCCCC(=O)c1ccc(OC(C(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClO4/c1-2-3-16(20)12-6-10-15(11-7-12)23-17(18(21)22)13-4-8-14(19)9-5-13/h4-11,17H,2-3H2,1H3,(H,21,22)
InChIKeyNOPYONHQRFSHOP-UHFFFAOYSA-N
XLogP4.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromophenoxy)-2-(4-chlorophenyl)acetic acid
CID 124505606
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
1-(4-chlorophenyl)-1-methoxypentan-2-one
CID 83225390
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
2-(4-propanoyl-2,6-dipropylphenoxy)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 10296070
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3-methylpentanoic acid
CID 146594323
2-(2-chloroethoxy)-2-(4-chlorophenyl)acetic acid
CID 83223627
1-(4-chlorophenyl)-1-propoxypentan-2-one
CID 83225276
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
(2R)-2-acetyloxy-2-(4-chlorophenyl)acetic acid
CID 86332935

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid?
The IUPAC name of 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid (CID 154115811) is 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid.
What is the SMILES notation for 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid?
The canonical SMILES for 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid is CCCC(=O)c1ccc(OC(C(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid?
The InChIKey is NOPYONHQRFSHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-2-3-16(20)12-6-10-15(11-7-12)23-17(18(21)22)13-4-8-14(19)9-5-13/h4-11,17H,2-3H2,1H3,(H,21,22).
What are the key properties of 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid?
2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid has a molecular weight of 332.78 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylphenoxy)-2-(4-chlorophenyl)acetic acid is sourced from PubChem (CID 154115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).