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

C15H18FNO4 — CID 169467743

IUPAC3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)9-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJANAIVPLAZHGQC-UHFFFAOYSA-N
MW295.31 g/mol
LogP3.06
Rot. Bonds4

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

3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (PubChem CID 169467743) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
PubChem CID169467743
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)cc1F
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)9-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJANAIVPLAZHGQC-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
2-[3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]acetic acid
CID 169468012
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
tert-butyl N-[3-(2,3,5,6-tetrafluorophenyl)prop-2-enyl]carbamate
CID 169467729
methyl 4-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468079
tert-butyl N-[3-(2,3,4-trihydroxyphenyl)prop-2-enyl]carbamate
CID 169468710
tert-butyl N-[3-(5-fluoro-2-hydroxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169468695
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid (CID 169467743) is 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
The InChIKey is JANAIVPLAZHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-8-4-5-10-6-7-11(13(18)19)9-12(10)16/h4-7,9H,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid?
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid has a molecular weight of 295.31 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 169467743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).