methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C18H14ClN3O3 — CID 108860971

IUPACmethyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H14ClN3O3/c1-25-18(24)12-3-2-4-16(9-12)21-11-13(10-20)17(23)22-15-7-5-14(19)6-8-15/h2-9,11,21H,1H3,(H,22,23)/b13-11-
InChIKeyLEIJVADJTXSROG-QBFSEMIESA-N
MW355.78 g/mol
LogP3.58
Rot. Bonds5

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

methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108860971) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108860971
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Namemethyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H14ClN3O3/c1-25-18(24)12-3-2-4-16(9-12)21-11-13(10-20)17(23)22-15-7-5-14(19)6-8-15/h2-9,11,21H,1H3,(H,22,23)/b13-11-
InChIKeyLEIJVADJTXSROG-QBFSEMIESA-N
XLogP3.58
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 53.58
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'}

Analyze methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108860648
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 108828471
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
(Z)-3-(3-chloroanilino)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 46920705
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291
methyl 3-[[(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108850959
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
(Z)-N-(4-chlorophenyl)-2-cyano-3-(methylamino)prop-2-enamide
CID 108860844
(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108860971) is methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1cccc(N/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is LEIJVADJTXSROG-QBFSEMIESA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-25-18(24)12-3-2-4-16(9-12)21-11-13(10-20)17(23)22-15-7-5-14(19)6-8-15/h2-9,11,21H,1H3,(H,22,23)/b13-11-.
What are the key properties of methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 355.78 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108860971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).