4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid

C13H15FO5 — CID 117428637

IUPAC4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(CCCC(=O)O)cc(F)c1OC
InChIInChI=1S/C13H15FO5/c1-18-12-9(13(17)19-2)6-8(7-10(12)14)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyVDQAZIFASYCDSI-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.03
Rot. Bonds6

About 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid

4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid (PubChem CID 117428637) has the molecular formula C13H15FO5 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
PubChem CID117428637
Molecular FormulaC13H15FO5
Molecular Weight270.26 g/mol
Exact Mass270.09
IUPAC Name4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(CCCC(=O)O)cc(F)c1OC
InChIInChI=1S/C13H15FO5/c1-18-12-9(13(17)19-2)6-8(7-10(12)14)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyVDQAZIFASYCDSI-UHFFFAOYSA-N
XLogP2.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 3-fluoro-5-(hydroxymethyl)-2-methoxybenzoate
CID 117305103
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
methyl 5-(cyanomethyl)-3-fluoro-2-methoxybenzoate
CID 117319076
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
4-amino-4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid
CID 117459284
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
3-fluoro-5-(fluoromethyl)-2-methoxybenzoic acid
CID 84670427
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid (CID 117428637) is 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid is COC(=O)c1cc(CCCC(=O)O)cc(F)c1OC.
What is the InChIKey of 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
The InChIKey is VDQAZIFASYCDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO5/c1-18-12-9(13(17)19-2)6-8(7-10(12)14)4-3-5-11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid?
4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid has a molecular weight of 270.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 117428637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).