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

C24H26N2O4 — CID 2792669

IUPAC2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C24H26N2O4/c1-4-13-29-22-11-5-18(6-12-22)14-20(15-25)23(27)26-21-9-7-19(8-10-21)24(28)30-16-17(2)3/h5-12,14,17H,4,13,16H2,1-3H3,(H,26,27)
InChIKeyHMXMDJYXAOYTGE-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.83
Rot. Bonds9

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

2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2792669) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2792669
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C24H26N2O4/c1-4-13-29-22-11-5-18(6-12-22)14-20(15-25)23(27)26-21-9-7-19(8-10-21)24(28)30-16-17(2)3/h5-12,14,17H,4,13,16H2,1-3H3,(H,26,27)
InChIKeyHMXMDJYXAOYTGE-UHFFFAOYSA-N
XLogP4.83
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.83
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-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1182543
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
methyl 3-[[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19177137
4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]benzoic acid
CID 727285
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674
2-cyano-N-(3,5-dimethylphenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 773438

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate (CID 2792669) is 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate is CCCOc1ccc(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-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is HMXMDJYXAOYTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-13-29-22-11-5-18(6-12-22)14-20(15-25)23(27)26-21-9-7-19(8-10-21)24(28)30-16-17(2)3/h5-12,14,17H,4,13,16H2,1-3H3,(H,26,27).
What are the key properties of 2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate?
2-methylpropyl 4-[[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.83, 9 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-propoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2792669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).