2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid

C20H22FNO4 — CID 73054805

IUPAC2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
SMILESCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C20H22FNO4/c1-3-4-10-22-20(25)26-16-7-5-6-15(11-16)17-9-8-14(12-18(17)21)13(2)19(23)24/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQRJLAXYGBNEKPP-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.57
Rot. Bonds7

About 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid

2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid (PubChem CID 73054805) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
PubChem CID73054805
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid
SMILESCCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIInChI=1S/C20H22FNO4/c1-3-4-10-22-20(25)26-16-7-5-6-15(11-16)17-9-8-14(12-18(17)21)13(2)19(23)24/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyQRJLAXYGBNEKPP-UHFFFAOYSA-N
XLogP4.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid (CID 73054805) is 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid is CCCCNC(=O)Oc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1.
What is the InChIKey of 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
The InChIKey is QRJLAXYGBNEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-3-4-10-22-20(25)26-16-7-5-6-15(11-16)17-9-8-14(12-18(17)21)13(2)19(23)24/h5-9,11-13H,3-4,10H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid?
2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid has a molecular weight of 359.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(butylcarbamoyloxy)phenyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 73054805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).