[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

C26H22N2O4 — CID 19176357

IUPAC[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-3-31-23-12-6-19(7-13-23)16-21(17-27)26(30)32-24-14-8-20(9-15-24)25(29)28-22-10-4-18(2)5-11-22/h4-16H,3H2,1-2H3,(H,28,29)/b21-16+
InChIKeyANNJLOZKTXMIIO-LTGZKZEYSA-N
MW426.47 g/mol
LogP5.16
Rot. Bonds7

About [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate

[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 19176357) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID19176357
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-3-31-23-12-6-19(7-13-23)16-21(17-27)26(30)32-24-14-8-20(9-15-24)25(29)28-22-10-4-18(2)5-11-22/h4-16H,3H2,1-2H3,(H,28,29)/b21-16+
InChIKeyANNJLOZKTXMIIO-LTGZKZEYSA-N
XLogP5.16
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.16
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884613
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651936
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
N-(4-chlorophenyl)-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3839251
2-cyano-N-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 5025351
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537471
[4-[(4-methoxyphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206848
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylbenzamide
CID 7929215

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 19176357) is [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is ANNJLOZKTXMIIO-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-3-31-23-12-6-19(7-13-23)16-21(17-27)26(30)32-24-14-8-20(9-15-24)25(29)28-22-10-4-18(2)5-11-22/h4-16H,3H2,1-2H3,(H,28,29)/b21-16+.
What are the key properties of [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamoyl]phenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19176357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).