2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

C22H22N2O4 — CID 1182543

IUPAC2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C22H22N2O4/c1-15(2)14-28-22(26)17-6-8-19(9-7-17)24-21(25)18(13-23)12-16-4-10-20(27-3)11-5-16/h4-12,15H,14H2,1-3H3,(H,24,25)
InChIKeyFTIUNXHYOWCCHL-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.05
Rot. Bonds7

About 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate

2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 1182543) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID1182543
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C22H22N2O4/c1-15(2)14-28-22(26)17-6-8-19(9-7-17)24-21(25)18(13-23)12-16-4-10-20(27-3)11-5-16/h4-12,15H,14H2,1-3H3,(H,24,25)
InChIKeyFTIUNXHYOWCCHL-UHFFFAOYSA-N
XLogP4.05
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.05
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'}

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Related Compounds

2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2792669
2-cyano-N-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4983165
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
(E)-2-cyano-N-(4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19168661
(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 682401
2-methylpropyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 732519
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
methyl 4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 1268757
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate (CID 1182543) is 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is COc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is FTIUNXHYOWCCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15(2)14-28-22(26)17-6-8-19(9-7-17)24-21(25)18(13-23)12-16-4-10-20(27-3)11-5-16/h4-12,15H,14H2,1-3H3,(H,24,25).
What are the key properties of 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate?
2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 378.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 1182543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).