6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid

C22H19NO4 — CID 169472555

IUPAC6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
SMILESO=C(NCC=Cc1ccc2cc(C(=O)O)ccc2c1)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c24-21(25)20-11-10-18-13-16(8-9-19(18)14-20)7-4-12-23-22(26)27-15-17-5-2-1-3-6-17/h1-11,13-14H,12,15H2,(H,23,26)(H,24,25)
InChIKeyLRGFYBKBBVXYQU-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.48
Rot. Bonds6

About 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid

6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid (PubChem CID 169472555) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
PubChem CID169472555
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
SMILESO=C(NCC=Cc1ccc2cc(C(=O)O)ccc2c1)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c24-21(25)20-11-10-18-13-16(8-9-19(18)14-20)7-4-12-23-22(26)27-15-17-5-2-1-3-6-17/h1-11,13-14H,12,15H2,(H,23,26)(H,24,25)
InChIKeyLRGFYBKBBVXYQU-UHFFFAOYSA-N
XLogP4.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
4-methoxy-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472191
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-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-(3-cyano-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471696
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-(1-methylindazol-6-yl)prop-2-enyl]carbamate
CID 169471789
4-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethoxy)benzoic acid
CID 169472587
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167

Frequently Asked Questions

What is the IUPAC name of 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid (CID 169472555) is 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid is O=C(NCC=Cc1ccc2cc(C(=O)O)ccc2c1)OCc1ccccc1.
What is the InChIKey of 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid?
The InChIKey is LRGFYBKBBVXYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-21(25)20-11-10-18-13-16(8-9-19(18)14-20)7-4-12-23-22(26)27-15-17-5-2-1-3-6-17/h1-11,13-14H,12,15H2,(H,23,26)(H,24,25).
What are the key properties of 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid?
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 169472555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).