3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid

C15H18FNO3 — CID 76914025

IUPAC3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-2-3-4-9-17-15(20)12-6-5-11(13(16)10-12)7-8-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyAOWUDAXYANYOCC-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.84
Rot. Bonds7

About 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76914025) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76914025
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCCCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-2-3-4-9-17-15(20)12-6-5-11(13(16)10-12)7-8-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,17,20)(H,18,19)
InChIKeyAOWUDAXYANYOCC-UHFFFAOYSA-N
XLogP2.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-(2-methylsulfanylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76996648
3-[2-fluoro-4-[[3-(methylamino)-3-oxopropyl]carbamoyl]phenyl]prop-2-enoic acid
CID 76927128
(E)-3-[5-(butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 81476908
3,4-difluoro-N-heptylbenzamide
CID 91717416
3-[2-fluoro-4-(methylcarbamoyl)phenyl]prop-2-enoic acid
CID 76913953
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
3-[4-(cyclopentylcarbamoyl)-2-fluorophenyl]prop-2-enoic acid
CID 76913934
3-fluoro-N-octadecylbenzamide
CID 91711883
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
3,5-difluoro-4-(methylamino)-N-pentylbenzamide
CID 63183966
N-hexyl-3,4-dimethylbenzamide
CID 4523484

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid (CID 76914025) is 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid is CCCCCNC(=O)c1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is AOWUDAXYANYOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-2-3-4-9-17-15(20)12-6-5-11(13(16)10-12)7-8-14(18)19/h5-8,10H,2-4,9H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(pentylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76914025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).