3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid

C19H16F3NO5 — CID 169472586

IUPAC3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(NCC=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)28-16-10-14(9-15(11-16)17(24)25)7-4-8-23-18(26)27-12-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2,(H,23,26)(H,24,25)
InChIKeyUWKNSPPGNXNMLT-UHFFFAOYSA-N
MW395.33 g/mol
LogP4.22
Rot. Bonds7

About 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid

3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid (PubChem CID 169472586) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
PubChem CID169472586
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid
SMILESO=C(NCC=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H16F3NO5/c20-19(21,22)28-16-10-14(9-15(11-16)17(24)25)7-4-8-23-18(26)27-12-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2,(H,23,26)(H,24,25)
InChIKeyUWKNSPPGNXNMLT-UHFFFAOYSA-N
XLogP4.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
2,6-difluoro-4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472166
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
CID 169472113
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169472204
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136

Frequently Asked Questions

What is the IUPAC name of 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid (CID 169472586) is 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid is O=C(NCC=Cc1cc(OC(F)(F)F)cc(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is UWKNSPPGNXNMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c20-19(21,22)28-16-10-14(9-15(11-16)17(24)25)7-4-8-23-18(26)27-12-13-5-2-1-3-6-13/h1-7,9-11H,8,12H2,(H,23,26)(H,24,25).
What are the key properties of 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid?
3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 395.33 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 169472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).