(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile

C23H25IN2O — CID 145469826

IUPAC(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile
SMILESC=C(/C=C\C=C(/C)I)CC(C)(C#N)c1ccc2cc(CC)c(OC)nc2c1
InChIInChI=1S/C23H25IN2O/c1-6-18-12-19-10-11-20(13-21(19)26-22(18)27-5)23(4,15-25)14-16(2)8-7-9-17(3)24/h7-13H,2,6,14H2,1,3-5H3/b8-7-,17-9+
InChIKeyNZWBJAZXZOPHDA-BNWIPASCSA-N
MW472.37 g/mol
LogP6.43
Rot. Bonds7

About (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile

(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile (PubChem CID 145469826) has the molecular formula C23H25IN2O and a molecular weight of 472.37 g/mol. Its IUPAC name is (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile.

Molecular Properties

Compound Name(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile
PubChem CID145469826
Molecular FormulaC23H25IN2O
Molecular Weight472.37 g/mol
Exact Mass472.10
IUPAC Name(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile
SMILESC=C(/C=C\C=C(/C)I)CC(C)(C#N)c1ccc2cc(CC)c(OC)nc2c1
InChIInChI=1S/C23H25IN2O/c1-6-18-12-19-10-11-20(13-21(19)26-22(18)27-5)23(4,15-25)14-16(2)8-7-9-17(3)24/h7-13H,2,6,14H2,1,3-5H3/b8-7-,17-9+
InChIKeyNZWBJAZXZOPHDA-BNWIPASCSA-N
XLogP6.43
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile with MolForge

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Related Compounds

3-amino-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393114
3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393221
2-(3-ethyl-2-methoxyquinolin-7-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 59392990
3-(1,3-dioxoisoindol-2-yl)-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393229
2-(3-ethyl-2-methoxyquinolin-7-yl)acetonitrile;methane
CID 164511422
5-[2-cyano-2-(3-ethyl-2-methoxyquinolin-7-yl)propyl]-2-(3-morpholin-4-ylpropoxy)benzonitrile
CID 59393342
cyclopropyl-(3-ethyl-2-methoxyquinolin-7-yl)methanone
CID 59393071
7-[2-amino-2-(3-ethyl-2-methoxyquinolin-7-yl)propyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 70291438
3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile
CID 70290227
(3-ethyl-2-methoxyquinolin-7-yl)-phenylmethanone
CID 59393104
1-(3-ethyl-2-methoxyquinolin-7-yl)butan-1-ol
CID 59393145
2-(3-ethyl-6-fluoro-2-methoxyquinolin-7-yl)propanenitrile
CID 59393260

Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile?
The IUPAC name of (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile (CID 145469826) is (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile.
What is the SMILES notation for (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile?
The canonical SMILES for (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile is C=C(/C=C\C=C(/C)I)CC(C)(C#N)c1ccc2cc(CC)c(OC)nc2c1.
What is the InChIKey of (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile?
The InChIKey is NZWBJAZXZOPHDA-BNWIPASCSA-N. The full InChI is InChI=1S/C23H25IN2O/c1-6-18-12-19-10-11-20(13-21(19)26-22(18)27-5)23(4,15-25)14-16(2)8-7-9-17(3)24/h7-13H,2,6,14H2,1,3-5H3/b8-7-,17-9+.
What are the key properties of (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile?
(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile has a molecular weight of 472.37 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile is sourced from PubChem (CID 145469826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).