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

C18H13ClN2O3 — CID 1268757

IUPACmethyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-24-18(23)13-4-2-12(3-5-13)10-14(11-20)17(22)21-16-8-6-15(19)7-9-16/h2-10H,1H3,(H,21,22)/b14-10+
InChIKeyKHENUBKHNJWLOD-GXDHUFHOSA-N
MW340.77 g/mol
LogP3.67
Rot. Bonds4

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

methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 1268757) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID1268757
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Namemethyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H13ClN2O3/c1-24-18(23)13-4-2-12(3-5-13)10-14(11-20)17(22)21-16-8-6-15(19)7-9-16/h2-10H,1H3,(H,21,22)/b14-10+
InChIKeyKHENUBKHNJWLOD-GXDHUFHOSA-N
XLogP3.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
(Z)-3-(4-bromophenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1251627
(Z)-N-(4-chlorophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 1270006
methyl 4-[[(Z)-3-[3-(4-chlorophenyl)sulfonyloxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126078360
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333694
methyl 4-[[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126260962
3-(4-chlorophenyl)-2-cyano-N-(3,5-dimethylphenyl)prop-2-enamide
CID 4147668
3-(3-bromo-4-methoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 5240634

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 1268757) is methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is KHENUBKHNJWLOD-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-24-18(23)13-4-2-12(3-5-13)10-14(11-20)17(22)21-16-8-6-15(19)7-9-16/h2-10H,1H3,(H,21,22)/b14-10+.
What are the key properties of methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 340.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 1268757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).