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

C23H24N2O4 — CID 19206665

IUPACpropyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCCC)cc1
InChIInChI=1S/C23H24N2O4/c1-3-13-28-21-8-6-5-7-18(21)15-19(16-24)22(26)25-20-11-9-17(10-12-20)23(27)29-14-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26)/b19-15+
InChIKeyPLDFTDISGBRWFJ-XDJHFCHBSA-N
MW392.46 g/mol
LogP4.59
Rot. Bonds9

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

propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19206665) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19206665
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namepropyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCCC)cc1
InChIInChI=1S/C23H24N2O4/c1-3-13-28-21-8-6-5-7-18(21)15-19(16-24)22(26)25-20-11-9-17(10-12-20)23(27)29-14-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26)/b19-15+
InChIKeyPLDFTDISGBRWFJ-XDJHFCHBSA-N
XLogP4.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.59
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

cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206667
butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130582
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
4-[[(E)-2-cyano-3-(2-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 7912238
(E)-2-cyano-N-(4-methyl-3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206737
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
(E)-2-cyano-3-(2-propoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 19206693
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
(E)-2-cyano-3-(2-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19206748
(E)-N-butan-2-yl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206765
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19206665) is propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCCC)cc1.
What is the InChIKey of propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is PLDFTDISGBRWFJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-13-28-21-8-6-5-7-18(21)15-19(16-24)22(26)25-20-11-9-17(10-12-20)23(27)29-14-4-2/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26)/b19-15+.
What are the key properties of propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 392.46 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19206665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).