2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

C18H15F2NO4 — CID 169472166

IUPAC2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc(F)c(C(=O)O)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H15F2NO4/c19-14-9-13(10-15(20)16(14)17(22)23)7-4-8-21-18(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,24)(H,22,23)
InChIKeyKPTXLHPHJAJYMP-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.60
Rot. Bonds6

About 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid

2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (PubChem CID 169472166) has the molecular formula C18H15F2NO4 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
PubChem CID169472166
Molecular FormulaC18H15F2NO4
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
SMILESO=C(NCC=Cc1cc(F)c(C(=O)O)c(F)c1)OCc1ccccc1
InChIInChI=1S/C18H15F2NO4/c19-14-9-13(10-15(20)16(14)17(22)23)7-4-8-21-18(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,24)(H,22,23)
InChIKeyKPTXLHPHJAJYMP-UHFFFAOYSA-N
XLogP3.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
CID 169472586
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-(4-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472663
benzyl N-[3-[2-fluoro-4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471497
benzyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169472662
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid (CID 169472166) is 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is O=C(NCC=Cc1cc(F)c(C(=O)O)c(F)c1)OCc1ccccc1.
What is the InChIKey of 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
The InChIKey is KPTXLHPHJAJYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4/c19-14-9-13(10-15(20)16(14)17(22)23)7-4-8-21-18(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H,21,24)(H,22,23).
What are the key properties of 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid?
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid has a molecular weight of 347.32 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid is sourced from PubChem (CID 169472166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).