methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate

C28H26N2O4 — CID 17279964

IUPACmethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-18-13-19(2)26(20(3)14-18)30-27(31)24(16-29)15-21-7-11-25(12-8-21)34-17-22-5-9-23(10-6-22)28(32)33-4/h5-15H,17H2,1-4H3,(H,30,31)/b24-15+
InChIKeyKIRIUIFFUXTKAM-BUVRLJJBSA-N
MW454.53 g/mol
LogP5.52
Rot. Bonds7

About methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate

methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate (PubChem CID 17279964) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
PubChem CID17279964
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Namemethyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1
InChIInChI=1S/C28H26N2O4/c1-18-13-19(2)26(20(3)14-18)30-27(31)24(16-29)15-21-7-11-25(12-8-21)34-17-22-5-9-23(10-6-22)28(32)33-4/h5-15H,17H2,1-4H3,(H,30,31)/b24-15+
InChIKeyKIRIUIFFUXTKAM-BUVRLJJBSA-N
XLogP5.52
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.52
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-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate
CID 2350270
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
methyl 4-[[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 9335594
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
4-[[3-[(Z)-2-cyano-3-(4-methoxycarbonylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126071456
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280394
methyl 4-[[2-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2436617
methyl 2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18864134

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate (CID 17279964) is methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
The InChIKey is KIRIUIFFUXTKAM-BUVRLJJBSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-18-13-19(2)26(20(3)14-18)30-27(31)24(16-29)15-21-7-11-25(12-8-21)34-17-22-5-9-23(10-6-22)28(32)33-4/h5-15H,17H2,1-4H3,(H,30,31)/b24-15+.
What are the key properties of methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate?
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate has a molecular weight of 454.53 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 17279964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).