3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid

C28H18N2O5 — CID 2467231

IUPAC3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/b21-15+
InChIKeyHJVMHMIZPKKCTK-RCCKNPSSSA-N
MW462.46 g/mol
LogP5.30
Rot. Bonds6

About 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid

3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 2467231) has the molecular formula C28H18N2O5 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID2467231
Molecular FormulaC28H18N2O5
Molecular Weight462.46 g/mol
Exact Mass462.12
IUPAC Name3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/b21-15+
InChIKeyHJVMHMIZPKKCTK-RCCKNPSSSA-N
XLogP5.30
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.30
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(Z)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 2467233
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
CID 2467230
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
2-cyano-3-naphthalen-1-yl-N-phenylprop-2-enamide
CID 685348
(E)-N-(3-acetylphenyl)-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19175698
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3967332
4-[[2-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 4004936
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid (CID 2467231) is 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1ccccc1OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is HJVMHMIZPKKCTK-RCCKNPSSSA-N. The full InChI is InChI=1S/C28H18N2O5/c29-17-21(26(31)30-22-11-5-10-20(16-22)27(32)33)15-19-8-2-4-14-25(19)35-28(34)24-13-6-9-18-7-1-3-12-23(18)24/h1-16H,(H,30,31)(H,32,33)/b21-15+.
What are the key properties of 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid?
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 462.46 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2467231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).