butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate

C25H23N3O4 — CID 108842913

IUPACbutyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C25H23N3O4/c1-2-3-14-32-25(31)20-8-4-5-11-21(20)27-16-17(15-26)24(30)28-22-12-6-10-19-18(22)9-7-13-23(19)29/h4-13,16,27,29H,2-3,14H2,1H3,(H,28,30)/b17-16-
InChIKeyMGUYYHILIXYGAO-MSUUIHNZSA-N
MW429.48 g/mol
LogP4.96
Rot. Bonds8

About butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108842913) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108842913
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc2c(O)cccc12
InChIInChI=1S/C25H23N3O4/c1-2-3-14-32-25(31)20-8-4-5-11-21(20)27-16-17(15-26)24(30)28-22-12-6-10-19-18(22)9-7-13-23(19)29/h4-13,16,27,29H,2-3,14H2,1H3,(H,28,30)/b17-16-
InChIKeyMGUYYHILIXYGAO-MSUUIHNZSA-N
XLogP4.96
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate 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

butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828459
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
(Z)-2-cyano-3-(2-ethoxyanilino)-N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 108843062
butyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855949
butyl 2-[[(Z)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enoyl]amino]benzoate
CID 108856056
butyl 2-[[(Z)-2-cyano-3-(2,2-diethoxyethylamino)prop-2-enoyl]amino]benzoate
CID 108856205
butyl 2-[[(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108848504

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate (CID 108842913) is butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate is CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc2c(O)cccc12.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is MGUYYHILIXYGAO-MSUUIHNZSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-2-3-14-32-25(31)20-8-4-5-11-21(20)27-16-17(15-26)24(30)28-22-12-6-10-19-18(22)9-7-13-23(19)29/h4-13,16,27,29H,2-3,14H2,1H3,(H,28,30)/b17-16-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 429.48 g/mol, XLogP of 4.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).