ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine

C26H31NO — CID 145313010

IUPACethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine
SMILESC/C=C\c1oc2c(/N=C/C(=C\C)c3ccc(C)cc3)cccc2c1CC.CC
InChIInChI=1S/C24H25NO.C2H6/c1-5-9-23-20(7-3)21-10-8-11-22(24(21)26-23)25-16-18(6-2)19-14-12-17(4)13-15-19;1-2/h5-6,8-16H,7H2,1-4H3;1-2H3/b9-5-,18-6+,25-16+;
InChIKeyZVNRGLIIXUPFHV-GQIQXSGXSA-N
MW373.54 g/mol
LogP8.17
Rot. Bonds5

About ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine

ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine (PubChem CID 145313010) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine
PubChem CID145313010
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Nameethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine
SMILESC/C=C\c1oc2c(/N=C/C(=C\C)c3ccc(C)cc3)cccc2c1CC.CC
InChIInChI=1S/C24H25NO.C2H6/c1-5-9-23-20(7-3)21-10-8-11-22(24(21)26-23)25-16-18(6-2)19-14-12-17(4)13-15-19;1-2/h5-6,8-16H,7H2,1-4H3;1-2H3/b9-5-,18-6+,25-16+;
InChIKeyZVNRGLIIXUPFHV-GQIQXSGXSA-N
XLogP8.17
TPSA25.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine?
The IUPAC name of ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine (CID 145313010) is ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine.
What is the SMILES notation for ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine?
The canonical SMILES for ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine is C/C=C\c1oc2c(/N=C/C(=C\C)c3ccc(C)cc3)cccc2c1CC.CC.
What is the InChIKey of ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine?
The InChIKey is ZVNRGLIIXUPFHV-GQIQXSGXSA-N. The full InChI is InChI=1S/C24H25NO.C2H6/c1-5-9-23-20(7-3)21-10-8-11-22(24(21)26-23)25-16-18(6-2)19-14-12-17(4)13-15-19;1-2/h5-6,8-16H,7H2,1-4H3;1-2H3/b9-5-,18-6+,25-16+;.
What are the key properties of ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine?
ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine has a molecular weight of 373.54 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-[3-ethyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]-2-(4-methylphenyl)but-2-en-1-imine is sourced from PubChem (CID 145313010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).