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

C26H28N2O4 — CID 19206667

IUPACcyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-16-31-24-11-7-6-8-20(24)17-21(18-27)25(29)28-22-14-12-19(13-15-22)26(30)32-23-9-4-3-5-10-23/h6-8,11-15,17,23H,2-5,9-10,16H2,1H3,(H,28,29)/b21-17+
InChIKeyCEQRMBFCWGDHCQ-HEHNFIMWSA-N
MW432.52 g/mol
LogP5.51
Rot. Bonds8

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

cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 19206667) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID19206667
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namecyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-16-31-24-11-7-6-8-20(24)17-21(18-27)25(29)28-22-14-12-19(13-15-22)26(30)32-23-9-4-3-5-10-23/h6-8,11-15,17,23H,2-5,9-10,16H2,1H3,(H,28,29)/b21-17+
InChIKeyCEQRMBFCWGDHCQ-HEHNFIMWSA-N
XLogP5.51
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.51
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

propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130582
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
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-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(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 cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate (CID 19206667) is cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is CEQRMBFCWGDHCQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-2-16-31-24-11-7-6-8-20(24)17-21(18-27)25(29)28-22-14-12-19(13-15-22)26(30)32-23-9-4-3-5-10-23/h6-8,11-15,17,23H,2-5,9-10,16H2,1H3,(H,28,29)/b21-17+.
What are the key properties of cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate?
cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 432.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 19206667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).