3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane

C40H50N2O — CID 143142783

IUPAC3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane
SMILESC=C/C(C)=C(CCCc1ccc(CC(CC(=O)CCc2ccccc2CC)C(=C)C#N)cc1)\N=C\C1=CCCC=C1.CC
InChIInChI=1S/C38H44N2O.C2H6/c1-5-29(3)38(40-28-33-13-8-7-9-14-33)18-12-15-31-19-21-32(22-20-31)25-36(30(4)27-39)26-37(41)24-23-35-17-11-10-16-34(35)6-2;1-2/h5,8,10-11,13-14,16-17,19-22,28,36H,1,4,6-7,9,12,15,18,23-26H2,2-3H3;1-2H3/b38-29-,40-28+;
InChIKeyIKCSCMXBGWDMTB-MDXBIQJASA-N
MW574.85 g/mol
LogP10.24
Rot. Bonds16

About 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane

3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane (PubChem CID 143142783) has the molecular formula C40H50N2O and a molecular weight of 574.85 g/mol. Its IUPAC name is 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane.

Molecular Properties

Compound Name3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane
PubChem CID143142783
Molecular FormulaC40H50N2O
Molecular Weight574.85 g/mol
Exact Mass574.39
IUPAC Name3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane
SMILESC=C/C(C)=C(CCCc1ccc(CC(CC(=O)CCc2ccccc2CC)C(=C)C#N)cc1)\N=C\C1=CCCC=C1.CC
InChIInChI=1S/C38H44N2O.C2H6/c1-5-29(3)38(40-28-33-13-8-7-9-14-33)18-12-15-31-19-21-32(22-20-31)25-36(30(4)27-39)26-37(41)24-23-35-17-11-10-16-34(35)6-2;1-2/h5,8,10-11,13-14,16-17,19-22,28,36H,1,4,6-7,9,12,15,18,23-26H2,2-3H3;1-2H3/b38-29-,40-28+;
InChIKeyIKCSCMXBGWDMTB-MDXBIQJASA-N
XLogP10.24
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane?
The IUPAC name of 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane (CID 143142783) is 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane.
What is the SMILES notation for 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane?
The canonical SMILES for 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane is C=C/C(C)=C(CCCc1ccc(CC(CC(=O)CCc2ccccc2CC)C(=C)C#N)cc1)\N=C\C1=CCCC=C1.CC.
What is the InChIKey of 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane?
The InChIKey is IKCSCMXBGWDMTB-MDXBIQJASA-N. The full InChI is InChI=1S/C38H44N2O.C2H6/c1-5-29(3)38(40-28-33-13-8-7-9-14-33)18-12-15-31-19-21-32(22-20-31)25-36(30(4)27-39)26-37(41)24-23-35-17-11-10-16-34(35)6-2;1-2/h5,8,10-11,13-14,16-17,19-22,28,36H,1,4,6-7,9,12,15,18,23-26H2,2-3H3;1-2H3/b38-29-,40-28+;.
What are the key properties of 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane?
3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane has a molecular weight of 574.85 g/mol, XLogP of 10.24, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4Z)-4-(cyclohexa-1,5-dien-1-ylmethylideneamino)-5-methylhepta-4,6-dienyl]phenyl]methyl]-7-(2-ethylphenyl)-2-methylidene-5-oxoheptanenitrile;ethane is sourced from PubChem (CID 143142783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).