3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid

C13H10ClFO3 — CID 155486740

IUPAC3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C13H10ClFO3/c14-10-7-8(1-4-11(10)15)12-5-2-9(18-12)3-6-13(16)17/h1-2,4-5,7H,3,6H2,(H,16,17)
InChIKeyCXEXCIMHLZOWST-UHFFFAOYSA-N
MW268.67 g/mol
LogP3.76
Rot. Bonds4

About 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid

3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid (PubChem CID 155486740) has the molecular formula C13H10ClFO3 and a molecular weight of 268.67 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
PubChem CID155486740
Molecular FormulaC13H10ClFO3
Molecular Weight268.67 g/mol
Exact Mass268.03
IUPAC Name3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(F)c(Cl)c2)o1
InChIInChI=1S/C13H10ClFO3/c14-10-7-8(1-4-11(10)15)12-5-2-9(18-12)3-6-13(16)17/h1-2,4-5,7H,3,6H2,(H,16,17)
InChIKeyCXEXCIMHLZOWST-UHFFFAOYSA-N
XLogP3.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
3-[5-(4-bromo-3-methylphenyl)furan-2-yl]propanoic acid
CID 91686816
3-[5-(3,4-dichlorophenyl)furan-2-yl]propanehydrazide
CID 91686863
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-(2-hydroxyethyl)azanium
CID 7425272
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]but-2-enoic acid
CID 82543829
[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl-[(2S)-2-hydroxypropyl]azanium
CID 7425278
2-[5-(3-chloro-4-methylphenyl)furan-2-yl]acetic acid
CID 82119352
2-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-1-pyridin-4-ylethanamine
CID 21157768
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]cyclopropanamine;hydrochloride
CID 17333117
2-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]acetonitrile
CID 4724597
N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17333094

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid (CID 155486740) is 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(F)c(Cl)c2)o1.
What is the InChIKey of 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid?
The InChIKey is CXEXCIMHLZOWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO3/c14-10-7-8(1-4-11(10)15)12-5-2-9(18-12)3-6-13(16)17/h1-2,4-5,7H,3,6H2,(H,16,17).
What are the key properties of 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid?
3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid has a molecular weight of 268.67 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 155486740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).