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

C14H13ClO4 — CID 117246393

IUPAC2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C(COc1cccc(Cl)c1)Cc1ccco1
InChIInChI=1S/C14H13ClO4/c15-11-3-1-4-13(8-11)19-9-10(14(16)17)7-12-5-2-6-18-12/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeyUCZHTZZUZVQOFT-UHFFFAOYSA-N
MW280.71 g/mol
LogP3.26
Rot. Bonds6

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

2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid (PubChem CID 117246393) has the molecular formula C14H13ClO4 and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid
PubChem CID117246393
Molecular FormulaC14H13ClO4
Molecular Weight280.71 g/mol
Exact Mass280.05
IUPAC Name2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid
SMILESO=C(O)C(COc1cccc(Cl)c1)Cc1ccco1
InChIInChI=1S/C14H13ClO4/c15-11-3-1-4-13(8-11)19-9-10(14(16)17)7-12-5-2-6-18-12/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeyUCZHTZZUZVQOFT-UHFFFAOYSA-N
XLogP3.26
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenoxy)-2-(furan-2-yl)propanoic acid
CID 117241019
1-(3-chlorophenoxy)-3-(furan-2-yl)-N-methylpropan-2-amine
CID 105177249
1-(3-chlorophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 167784638
2-(furan-2-ylmethyl)-3-(3-methoxyphenyl)propanoic acid
CID 63000304
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143
2-(3-chlorophenoxy)-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 2707681
3-(3-chlorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
CID 117244384
1-(furan-2-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 117246144
1-(furan-2-yl)-3-(3-methylphenoxy)propan-2-ol
CID 117246130
(2R)-2-(3-chlorophenoxy)-N-(furan-2-ylmethyl)butanamide
CID 7346761
3-(3-chlorophenoxy)-2-(4-fluorophenyl)propanoic acid
CID 117245238
3-(3-chlorophenoxy)-2-(3-hydroxyphenyl)propanoic acid
CID 117243432

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid (CID 117246393) is 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid is O=C(O)C(COc1cccc(Cl)c1)Cc1ccco1.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid?
The InChIKey is UCZHTZZUZVQOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO4/c15-11-3-1-4-13(8-11)19-9-10(14(16)17)7-12-5-2-6-18-12/h1-6,8,10H,7,9H2,(H,16,17).
What are the key properties of 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid?
2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid has a molecular weight of 280.71 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]-3-(furan-2-yl)propanoic acid is sourced from PubChem (CID 117246393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).