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

C19H15Cl2N3O3 — CID 108821672

IUPACethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)14-5-3-4-6-17(14)23-11-12(10-22)18(25)24-13-7-8-15(20)16(21)9-13/h3-9,11,23H,2H2,1H3,(H,24,25)/b12-11-
InChIKeyFUQGYRMYFQNUPQ-QXMHVHEDSA-N
MW404.25 g/mol
LogP4.63
Rot. Bonds6

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

ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108821672) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108821672
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Nameethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)14-5-3-4-6-17(14)23-11-12(10-22)18(25)24-13-7-8-15(20)16(21)9-13/h3-9,11,23H,2H2,1H3,(H,24,25)/b12-11-
InChIKeyFUQGYRMYFQNUPQ-QXMHVHEDSA-N
XLogP4.63
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.63
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 ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108858858
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108817943
ethyl 2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826979
ethyl 2-[[(Z)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108828383
ethyl 2-[[(Z)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826977
ethyl 2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826959
ethyl 2-[[(Z)-2-cyano-3-(4-methylanilino)prop-2-enoyl]amino]benzoate
CID 108826865
ethyl 2-[[(Z)-3-(4-aminoanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108826867
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
ethyl 2-[[(Z)-2-cyano-3-[4-(dimethylamino)anilino]prop-2-enoyl]amino]benzoate
CID 108827075
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate (CID 108821672) is ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate is CCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is FUQGYRMYFQNUPQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-2-27-19(26)14-5-3-4-6-17(14)23-11-12(10-22)18(25)24-13-7-8-15(20)16(21)9-13/h3-9,11,23H,2H2,1H3,(H,24,25)/b12-11-.
What are the key properties of ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate?
ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 404.25 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-2-cyano-3-(3,4-dichloroanilino)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108821672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).