2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid

C14H13ClO3 — CID 83173129

IUPAC2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Cc1ccoc1
InChIInChI=1S/C14H13ClO3/c15-13-3-1-10(2-4-13)7-12(14(16)17)8-11-5-6-18-9-11/h1-6,9,12H,7-8H2,(H,16,17)
InChIKeyWHCMKSGYSHRGFB-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.42
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid

2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid (PubChem CID 83173129) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
PubChem CID83173129
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Cl)cc1)Cc1ccoc1
InChIInChI=1S/C14H13ClO3/c15-13-3-1-10(2-4-13)7-12(14(16)17)8-11-5-6-18-9-11/h1-6,9,12H,7-8H2,(H,16,17)
InChIKeyWHCMKSGYSHRGFB-UHFFFAOYSA-N
XLogP3.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(furan-3-ylmethyl)pentanoic acid
CID 12573303
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
[1-(4-chlorophenyl)-3-(furan-3-yl)propan-2-yl]hydrazine
CID 105197643
2-[(4-chlorophenyl)methyl]-3-(5-ethylthiophen-2-yl)propanoic acid
CID 60793347
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
2-[(4-chlorophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79418630
2-[(4-chlorophenyl)methyl]-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64771687
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid (CID 83173129) is 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid is O=C(O)C(Cc1ccc(Cl)cc1)Cc1ccoc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid?
The InChIKey is WHCMKSGYSHRGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c15-13-3-1-10(2-4-13)7-12(14(16)17)8-11-5-6-18-9-11/h1-6,9,12H,7-8H2,(H,16,17).
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid?
2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid has a molecular weight of 264.71 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(furan-3-yl)propanoic acid is sourced from PubChem (CID 83173129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).