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

C25H19ClN2O4 — CID 2697363

IUPACmethyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-25(30)18-12-10-17(11-13-18)16-32-23-9-5-2-6-19(23)14-20(15-27)24(29)28-22-8-4-3-7-21(22)26/h2-14H,16H2,1H3,(H,28,29)/b20-14+
InChIKeyMAGAZHAVLDZBAR-XSFVSMFZSA-N
MW446.89 g/mol
LogP5.25
Rot. Bonds7

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

methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 2697363) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
PubChem CID2697363
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Namemethyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C25H19ClN2O4/c1-31-25(30)18-12-10-17(11-13-18)16-32-23-9-5-2-6-19(23)14-20(15-27)24(29)28-22-8-4-3-7-21(22)26/h2-14H,16H2,1H3,(H,28,29)/b20-14+
InChIKeyMAGAZHAVLDZBAR-XSFVSMFZSA-N
XLogP5.25
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 126066084
(Z)-3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276284
4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124534656
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate (CID 2697363) is methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is MAGAZHAVLDZBAR-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-25(30)18-12-10-17(11-13-18)16-32-23-9-5-2-6-19(23)14-20(15-27)24(29)28-22-8-4-3-7-21(22)26/h2-14H,16H2,1H3,(H,28,29)/b20-14+.
What are the key properties of methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 446.89 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2697363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).