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

C16H20FNO3 — CID 76934580

IUPAC3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCCC(CC)NC(=O)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO3/c1-3-5-12(4-2)18-16(21)13-8-6-11(10-14(13)17)7-9-15(19)20/h6-10,12H,3-5H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKLCFVDWTZOITDK-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.23
Rot. Bonds7

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

3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76934580) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76934580
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCCCC(CC)NC(=O)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C16H20FNO3/c1-3-5-12(4-2)18-16(21)13-8-6-11(10-14(13)17)7-9-15(19)20/h6-10,12H,3-5H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKLCFVDWTZOITDK-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(hexan-3-ylcarbamoyl)-4-methylphenyl]prop-2-enoic acid
CID 77064834
5-amino-2,4-difluoro-N-hexan-3-ylbenzamide
CID 62092925
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
2,3,4,5-tetrafluoro-N-hexan-3-ylbenzamide
CID 176704795
3-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]prop-2-enoic acid
CID 54971392
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 76906813
2,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 93032270
4-bromo-2-fluoro-N-pentan-3-ylbenzamide
CID 24698331
(E)-3-[3-(ethylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 94231056
(E)-3-[3-(3,3-dimethylbutan-2-ylcarbamoyl)-4-fluorophenyl]prop-2-enoic acid
CID 104829771
2-fluoro-4-(hexan-3-ylcarbamoylamino)benzoic acid
CID 107796239
4-amino-N-(1-cyclopropylbutan-2-yl)-2-fluorobenzamide
CID 63994432

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 76934580) is 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is CCCC(CC)NC(=O)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is KLCFVDWTZOITDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-3-5-12(4-2)18-16(21)13-8-6-11(10-14(13)17)7-9-15(19)20/h6-10,12H,3-5H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 293.34 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).