3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid

C13H15FO7 — CID 67624266

IUPAC3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
SMILESCOc1ccc(CCC(=O)O)cc1F.O=C(O)CC(=O)O
InChIInChI=1S/C10H11FO3.C3H4O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;4-2(5)1-3(6)7/h2,4,6H,3,5H2,1H3,(H,12,13);1H2,(H,4,5)(H,6,7)
InChIKeyYWCSTTOVSMXQAM-UHFFFAOYSA-N
MW302.25 g/mol
LogP1.40
Rot. Bonds6

About 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid

3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid (PubChem CID 67624266) has the molecular formula C13H15FO7 and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
PubChem CID67624266
Molecular FormulaC13H15FO7
Molecular Weight302.25 g/mol
Exact Mass302.08
IUPAC Name3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid
SMILESCOc1ccc(CCC(=O)O)cc1F.O=C(O)CC(=O)O
InChIInChI=1S/C10H11FO3.C3H4O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;4-2(5)1-3(6)7/h2,4,6H,3,5H2,1H3,(H,12,13);1H2,(H,4,5)(H,6,7)
InChIKeyYWCSTTOVSMXQAM-UHFFFAOYSA-N
XLogP1.40
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
3-(3-fluoro-4-methoxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110001057
3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]-2,2-dimethylpropanoic acid
CID 119249807
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
3-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]propanoic acid
CID 154783276
N-(3-aminopropyl)-3-(3-fluoro-4-methoxyphenyl)propanamide;hydrochloride
CID 119405460
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
3-(3-fluoro-4-methoxyphenyl)-N-(2-hydroxyethyl)-N-methylpropanamide
CID 110886057
4-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 119229751

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid (CID 67624266) is 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid is COc1ccc(CCC(=O)O)cc1F.O=C(O)CC(=O)O.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid?
The InChIKey is YWCSTTOVSMXQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO3.C3H4O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13;4-2(5)1-3(6)7/h2,4,6H,3,5H2,1H3,(H,12,13);1H2,(H,4,5)(H,6,7).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid?
3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid has a molecular weight of 302.25 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)propanoic acid;propanedioic acid is sourced from PubChem (CID 67624266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).