3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid

C15H18FNO3 — CID 76906813

IUPAC3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-3-4-9-17(2)15(20)12-7-5-11(10-13(12)16)6-8-14(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyMCBOVYBRZATAIV-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.80
Rot. Bonds6

About 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid

3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 76906813) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID76906813
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-3-4-9-17(2)15(20)12-7-5-11(10-13(12)16)6-8-14(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)
InChIKeyMCBOVYBRZATAIV-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 77064761
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
(E)-3-[4-[cyclopropyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid
CID 109375168
(E)-3-[4-[3-(dimethylamino)propyl-ethylamino]-3-fluorophenyl]prop-2-enoic acid
CID 102995308
3-[4-fluoro-3-[methyl(2-methylbutan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76996643
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
CID 114267138
5-amino-N-butyl-2,4-difluoro-N-methylbenzamide
CID 61091185
N-butyl-4-fluoro-2-hydroxy-N-methylbenzamide
CID 103829638
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
3-[3-fluoro-4-(hexan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76934580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid (CID 76906813) is 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid is CCCCN(C)C(=O)c1ccc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is MCBOVYBRZATAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-4-9-17(2)15(20)12-7-5-11(10-13(12)16)6-8-14(18)19/h5-8,10H,3-4,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid?
3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butyl(methyl)carbamoyl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76906813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).