3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid

C11H10F2O4 — CID 117361881

IUPAC3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2O4/c1-17-11(16)7-4-6(2-3-9(14)15)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyGYMBCPJBLUJZSX-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.77
Rot. Bonds4

About 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid

3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid (PubChem CID 117361881) has the molecular formula C11H10F2O4 and a molecular weight of 244.19 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
PubChem CID117361881
Molecular FormulaC11H10F2O4
Molecular Weight244.19 g/mol
Exact Mass244.05
IUPAC Name3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C11H10F2O4/c1-17-11(16)7-4-6(2-3-9(14)15)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyGYMBCPJBLUJZSX-UHFFFAOYSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(2-aminooxyethyl)-2,3-difluorobenzoate
CID 117333559
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117428637
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
CID 67624266
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 5-(chloromethyl)-2-fluoro-3-methylbenzoate
CID 171020674
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid (CID 117361881) is 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid is COC(=O)c1cc(CCC(=O)O)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid?
The InChIKey is GYMBCPJBLUJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O4/c1-17-11(16)7-4-6(2-3-9(14)15)5-8(12)10(7)13/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid?
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid has a molecular weight of 244.19 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 117361881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).