3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

C16H20FNO4 — CID 170490703

IUPAC3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-9-5-4-6-11-7-8-12(14(19)20)10-13(11)17/h4,6-8,10H,5,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMMSIWDQPFMIYCU-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.45
Rot. Bonds5

About 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid

3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (PubChem CID 170490703) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
PubChem CID170490703
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-9-5-4-6-11-7-8-12(14(19)20)10-13(11)17/h4,6-8,10H,5,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMMSIWDQPFMIYCU-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
tert-butyl N-[4-(2,6-difluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490190
tert-butyl N-[4-(2,3,5,6-tetrafluorophenyl)but-3-enyl]carbamate
CID 170490689
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325
methyl 4-hydroxy-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491041
tert-butyl N-[4-(2-chloro-5-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491537

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid (CID 170490703) is 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCCC=Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
The InChIKey is MMSIWDQPFMIYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)18-9-5-4-6-11-7-8-12(14(19)20)10-13(11)17/h4,6-8,10H,5,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid?
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid has a molecular weight of 309.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid is sourced from PubChem (CID 170490703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).