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

C18H12ClNO3 — CID 9366103

IUPACmethyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClNO3/c1-23-18(22)16-5-3-2-4-13(16)10-14(11-20)17(21)12-6-8-15(19)9-7-12/h2-10H,1H3/b14-10+
InChIKeyMIPWQESHRXIZQP-GXDHUFHOSA-N
MW325.75 g/mol
LogP3.92
Rot. Bonds4

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

methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 9366103) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID9366103
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Namemethyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C(\C#N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClNO3/c1-23-18(22)16-5-3-2-4-13(16)10-14(11-20)17(21)12-6-8-15(19)9-7-12/h2-10H,1H3/b14-10+
InChIKeyMIPWQESHRXIZQP-GXDHUFHOSA-N
XLogP3.92
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 2-[(E)-3-(3-chloro-4-fluoroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9353337
ethyl 2-[2-[(Z)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetate
CID 11947703
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
methyl 2-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9365665
(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
CID 7995075
methyl 2-[(E)-2-cyano-3-(3,4-dimethoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 9353326
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
[3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenyl] 2-chlorobenzoate
CID 94844498
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 9366103) is methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C(\C#N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is MIPWQESHRXIZQP-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-23-18(22)16-5-3-2-4-13(16)10-14(11-20)17(21)12-6-8-15(19)9-7-12/h2-10H,1H3/b14-10+.
What are the key properties of methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 325.75 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9366103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).