2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

C30H24N2O5 — CID 3944064

IUPAC2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C30H24N2O5/c1-2-36-28-17-20(16-23(18-31)29(33)32-26-13-6-5-12-25(26)30(34)35)14-15-27(28)37-19-22-10-7-9-21-8-3-4-11-24(21)22/h3-17H,2,19H2,1H3,(H,32,33)(H,34,35)
InChIKeyQKXHDGGETFOYAO-UHFFFAOYSA-N
MW492.53 g/mol
LogP6.06
Rot. Bonds9

About 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 3944064) has the molecular formula C30H24N2O5 and a molecular weight of 492.53 g/mol. Its IUPAC name is 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID3944064
Molecular FormulaC30H24N2O5
Molecular Weight492.53 g/mol
Exact Mass492.17
IUPAC Name2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C30H24N2O5/c1-2-36-28-17-20(16-23(18-31)29(33)32-26-13-6-5-12-25(26)30(34)35)14-15-27(28)37-19-22-10-7-9-21-8-3-4-11-24(21)22/h3-17H,2,19H2,1H3,(H,32,33)(H,34,35)
InChIKeyQKXHDGGETFOYAO-UHFFFAOYSA-N
XLogP6.06
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.53
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3352406
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 21382616
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6007822
(Z)-2-cyano-3-[3-ethoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]-N-naphthalen-1-ylprop-2-enamide
CID 98395430
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6079180

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid (CID 3944064) is 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid is CCOc1cc(C=C(C#N)C(=O)Nc2ccccc2C(=O)O)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is QKXHDGGETFOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O5/c1-2-36-28-17-20(16-23(18-31)29(33)32-26-13-6-5-12-25(26)30(34)35)14-15-27(28)37-19-22-10-7-9-21-8-3-4-11-24(21)22/h3-17H,2,19H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 492.53 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 3944064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).