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

C16H20FNO3 — CID 76907547

IUPAC3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCCCCCC(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C16H20FNO3/c1-2-3-4-5-15(19)18-11-13-10-12(6-8-14(13)17)7-9-16(20)21/h6-10H,2-5,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBGSAAOLHOZGKH-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.12
Rot. Bonds8

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

3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 76907547) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID76907547
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCCCCCC(=O)NCc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C16H20FNO3/c1-2-3-4-5-15(19)18-11-13-10-12(6-8-14(13)17)7-9-16(20)21/h6-10H,2-5,11H2,1H3,(H,18,19)(H,20,21)
InChIKeyDBGSAAOLHOZGKH-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.12
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-[3-[(2,2-dimethylbutanoylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76953560
3-[3-[[(2-cyclopropylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 76909883
(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949674
(E)-3-[3-[[(2-cyclobutylacetyl)amino]methyl]-4-fluorophenyl]prop-2-enoic acid
CID 103166336
N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
N-[(2-fluorophenyl)methyl]hexanamide
CID 17068300
3-[3-[(tert-butylsulfonylamino)methyl]-4-fluorophenyl]prop-2-enoic acid
CID 77017168
3-[4-fluoro-3-[(thiophene-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76907657
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid (CID 76907547) is 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid is CCCCCC(=O)NCc1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is DBGSAAOLHOZGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-2-3-4-5-15(19)18-11-13-10-12(6-8-14(13)17)7-9-16(20)21/h6-10H,2-5,11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid?
3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[(hexanoylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).