methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C20H17N3O4 — CID 108856688

IUPACmethyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H17N3O4/c1-13(24)14-6-5-7-16(10-14)23-19(25)15(11-21)12-22-18-9-4-3-8-17(18)20(26)27-2/h3-10,12,22H,1-2H3,(H,23,25)/b15-12-
InChIKeyBMOSEIOOGLNWJQ-QINSGFPZSA-N
MW363.37 g/mol
LogP3.13
Rot. Bonds6

About methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108856688) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108856688
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C20H17N3O4/c1-13(24)14-6-5-7-16(10-14)23-19(25)15(11-21)12-22-18-9-4-3-8-17(18)20(26)27-2/h3-10,12,22H,1-2H3,(H,23,25)/b15-12-
InChIKeyBMOSEIOOGLNWJQ-QINSGFPZSA-N
XLogP3.13
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856823
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
(Z)-N-(3-acetylphenyl)-3-(2-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856833
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
dimethyl 2-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 108818651
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108856688) is methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is BMOSEIOOGLNWJQ-QINSGFPZSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-13(24)14-6-5-7-16(10-14)23-19(25)15(11-21)12-22-18-9-4-3-8-17(18)20(26)27-2/h3-10,12,22H,1-2H3,(H,23,25)/b15-12-.
What are the key properties of methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 363.37 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108856688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).