(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide

C24H22N2O3 — CID 6127402

IUPAC(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide
SMILESN#C/C(=C\C1=Cc2ccccc2OC1c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C24H22N2O3/c25-15-20(24(27)26-16-21-10-6-12-28-21)14-19-13-18-9-4-5-11-22(18)29-23(19)17-7-2-1-3-8-17/h1-5,7-9,11,13-14,21,23H,6,10,12,16H2,(H,26,27)/b20-14+
InChIKeySURQUUQZBIJSDK-XSFVSMFZSA-N
MW386.45 g/mol
LogP3.95
Rot. Bonds5

About (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide

(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide (PubChem CID 6127402) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide
PubChem CID6127402
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide
SMILESN#C/C(=C\C1=Cc2ccccc2OC1c1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C24H22N2O3/c25-15-20(24(27)26-16-21-10-6-12-28-21)14-19-13-18-9-4-5-11-22(18)29-23(19)17-7-2-1-3-8-17/h1-5,7-9,11,13-14,21,23H,6,10,12,16H2,(H,26,27)/b20-14+
InChIKeySURQUUQZBIJSDK-XSFVSMFZSA-N
XLogP3.95
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-3-(2-phenyl-2H-chromen-3-yl)-N-prop-2-enylprop-2-enamide
CID 6527824
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-N-(4-methylphenyl)-3-[(2R)-2-phenyl-2H-chromen-3-yl]prop-2-enamide
CID 92962233
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
4-[5-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]furan-2-yl]benzoic acid
CID 1117814
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 674857
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide (CID 6127402) is (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide is N#C/C(=C\C1=Cc2ccccc2OC1c1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide?
The InChIKey is SURQUUQZBIJSDK-XSFVSMFZSA-N. The full InChI is InChI=1S/C24H22N2O3/c25-15-20(24(27)26-16-21-10-6-12-28-21)14-19-13-18-9-4-5-11-22(18)29-23(19)17-7-2-1-3-8-17/h1-5,7-9,11,13-14,21,23H,6,10,12,16H2,(H,26,27)/b20-14+.
What are the key properties of (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide?
(E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide has a molecular weight of 386.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(oxolan-2-ylmethyl)-3-(2-phenyl-2H-chromen-3-yl)prop-2-enamide is sourced from PubChem (CID 6127402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).