(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C20H18N2O4 — CID 7514992

IUPAC(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc2c(cc1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)O[C@@H](C)C2
InChIInChI=1S/C20H18N2O4/c1-3-25-19-10-15-8-13(2)26-20(15)11-16(19)9-17(12-21)14-4-6-18(7-5-14)22(23)24/h4-7,9-11,13H,3,8H2,1-2H3/b17-9+/t13-/m0/s1
InChIKeyIUYLUNKRHWWQLS-YRUBURHZSA-N
MW350.37 g/mol
LogP4.38
Rot. Bonds5

About (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 7514992) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID7514992
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc2c(cc1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)O[C@@H](C)C2
InChIInChI=1S/C20H18N2O4/c1-3-25-19-10-15-8-13(2)26-20(15)11-16(19)9-17(12-21)14-4-6-18(7-5-14)22(23)24/h4-7,9-11,13H,3,8H2,1-2H3/b17-9+/t13-/m0/s1
InChIKeyIUYLUNKRHWWQLS-YRUBURHZSA-N
XLogP4.38
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-nitrobenzamide
CID 9451778
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 75412987
propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7509344
(E)-2-(1H-benzimidazol-2-yl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enenitrile
CID 7911627
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 134062588
N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 34166502
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 7514992) is (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc2c(cc1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1)O[C@@H](C)C2.
What is the InChIKey of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is IUYLUNKRHWWQLS-YRUBURHZSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-3-25-19-10-15-8-13(2)26-20(15)11-16(19)9-17(12-21)14-4-6-18(7-5-14)22(23)24/h4-7,9-11,13H,3,8H2,1-2H3/b17-9+/t13-/m0/s1.
What are the key properties of (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 350.37 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 7514992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).