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

C20H18ClN3O3 — CID 108823834

IUPACmethyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H18ClN3O3/c1-13-17(21)4-3-5-18(13)24-19(25)16(10-22)12-23-11-14-6-8-15(9-7-14)20(26)27-2/h3-9,12,23H,11H2,1-2H3,(H,24,25)/b16-12-
InChIKeySZGWRQHADFGEND-VBKFSLOCSA-N
MW383.84 g/mol
LogP3.57
Rot. Bonds6

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

methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate (PubChem CID 108823834) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
PubChem CID108823834
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namemethyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C20H18ClN3O3/c1-13-17(21)4-3-5-18(13)24-19(25)16(10-22)12-23-11-14-6-8-15(9-7-14)20(26)27-2/h3-9,12,23H,11H2,1-2H3,(H,24,25)/b16-12-
InChIKeySZGWRQHADFGEND-VBKFSLOCSA-N
XLogP3.57
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.57
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 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate with MolForge

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Related Compounds

(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(Z)-3-[(3-bromophenyl)methylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823842
methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate
CID 60612317
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108823700
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823856
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108823850
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
ethyl 4-[[[(Z)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]amino]methyl]benzoate
CID 108823087
methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108855800
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108824490
(Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855164

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate (CID 108823834) is methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate is COC(=O)c1ccc(CN/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
The InChIKey is SZGWRQHADFGEND-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-13-17(21)4-3-5-18(13)24-19(25)16(10-22)12-23-11-14-6-8-15(9-7-14)20(26)27-2/h3-9,12,23H,11H2,1-2H3,(H,24,25)/b16-12-.
What are the key properties of methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate?
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate has a molecular weight of 383.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate is sourced from PubChem (CID 108823834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).