butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate

C22H23N3O4 — CID 108828459

IUPACbutyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-4-13-29-22(27)19-7-5-6-8-20(19)24-15-16(14-23)21(26)25-17-9-11-18(28-2)12-10-17/h5-12,15,24H,3-4,13H2,1-2H3,(H,25,26)/b16-15-
InChIKeyQEQKZLRDWWSLDD-NXVVXOECSA-N
MW393.44 g/mol
LogP4.11
Rot. Bonds9

About butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate

butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108828459) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108828459
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namebutyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C22H23N3O4/c1-3-4-13-29-22(27)19-7-5-6-8-20(19)24-15-16(14-23)21(26)25-17-9-11-18(28-2)12-10-17/h5-12,15,24H,3-4,13H2,1-2H3,(H,25,26)/b16-15-
InChIKeyQEQKZLRDWWSLDD-NXVVXOECSA-N
XLogP4.11
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
butyl 2-[[(Z)-2-cyano-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850369
butyl 2-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856004
butyl 2-[[(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxoprop-1-enyl]amino]benzoate
CID 108842913
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
butyl 2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]benzoate
CID 108855858
butyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoate
CID 108839980
butyl 2-[[(Z)-3-(3-bromoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108856079
butyl 2-[[(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enoyl]amino]benzoate
CID 108856189
butyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108855938
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-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate (CID 108828459) is butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate is CCCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is QEQKZLRDWWSLDD-NXVVXOECSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-4-13-29-22(27)19-7-5-6-8-20(19)24-15-16(14-23)21(26)25-17-9-11-18(28-2)12-10-17/h5-12,15,24H,3-4,13H2,1-2H3,(H,25,26)/b16-15-.
What are the key properties of butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108828459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).