ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate

C19H17N3O4 — CID 108827256

IUPACethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C19H17N3O4/c1-2-26-19(25)13-3-5-15(6-4-13)21-12-14(11-20)18(24)22-16-7-9-17(23)10-8-16/h3-10,12,21,23H,2H2,1H3,(H,22,24)/b14-12-
InChIKeyBXCIBFFAVHAIIQ-OWBHPGMISA-N
MW351.36 g/mol
LogP3.03
Rot. Bonds6

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

ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108827256) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108827256
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Nameethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C19H17N3O4/c1-2-26-19(25)13-3-5-15(6-4-13)21-12-14(11-20)18(24)22-16-7-9-17(23)10-8-16/h3-10,12,21,23H,2H2,1H3,(H,22,24)/b14-12-
InChIKeyBXCIBFFAVHAIIQ-OWBHPGMISA-N
XLogP3.03
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl 4-[[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]amino]benzoate
CID 108820173
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
(Z)-2-cyano-3-(4-hydroxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828384
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate (CID 108827256) is ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccc(N/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is BXCIBFFAVHAIIQ-OWBHPGMISA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-26-19(25)13-3-5-15(6-4-13)21-12-14(11-20)18(24)22-16-7-9-17(23)10-8-16/h3-10,12,21,23H,2H2,1H3,(H,22,24)/b14-12-.
What are the key properties of ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 351.36 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108827256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).