2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine

C31H31NO2 — CID 126635759

IUPAC2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine
SMILESC=Cc1ccc(/C=C/C(=C)CC(=C)/C=C/c2ccc(OCc3ccccn3)c(OC)c2)cc1C
InChIInChI=1S/C31H31NO2/c1-6-28-16-14-26(20-25(28)4)12-10-23(2)19-24(3)11-13-27-15-17-30(31(21-27)33-5)34-22-29-9-7-8-18-32-29/h6-18,20-21H,1-3,19,22H2,4-5H3/b12-10+,13-11+
InChIKeyIANOPZCAAUUHDI-DCIPZJNNSA-N
MW449.59 g/mol
LogP7.85
Rot. Bonds11

About 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine

2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine (PubChem CID 126635759) has the molecular formula C31H31NO2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine
PubChem CID126635759
Molecular FormulaC31H31NO2
Molecular Weight449.59 g/mol
Exact Mass449.24
IUPAC Name2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine
SMILESC=Cc1ccc(/C=C/C(=C)CC(=C)/C=C/c2ccc(OCc3ccccn3)c(OC)c2)cc1C
InChIInChI=1S/C31H31NO2/c1-6-28-16-14-26(20-25(28)4)12-10-23(2)19-24(3)11-13-27-15-17-30(31(21-27)33-5)34-22-29-9-7-8-18-32-29/h6-18,20-21H,1-3,19,22H2,4-5H3/b12-10+,13-11+
InChIKeyIANOPZCAAUUHDI-DCIPZJNNSA-N
XLogP7.85
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[(1E,6E)-3,5-dimethylidene-7-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]hepta-1,6-dienyl]-2-fluorophenoxy]methyl]pyridine
CID 126635879
2-[[4-[(1E,6E)-3,5-dimethylidene-7-[2-methyl-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-dienyl]-3-methoxyphenoxy]methyl]pyridine
CID 145263997
(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 30878871
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
1-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43279425
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 19176949
(1E,6E)-7-(1H-indol-3-yl)-1-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-5-methylidenehepta-1,6-dien-3-one
CID 126635711
1,7-bis[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718830
1-(1H-indol-5-yl)-7-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 142718875
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
(NZ)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 91681827
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine (CID 126635759) is 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine is C=Cc1ccc(/C=C/C(=C)CC(=C)/C=C/c2ccc(OCc3ccccn3)c(OC)c2)cc1C.
What is the InChIKey of 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine?
The InChIKey is IANOPZCAAUUHDI-DCIPZJNNSA-N. The full InChI is InChI=1S/C31H31NO2/c1-6-28-16-14-26(20-25(28)4)12-10-23(2)19-24(3)11-13-27-15-17-30(31(21-27)33-5)34-22-29-9-7-8-18-32-29/h6-18,20-21H,1-3,19,22H2,4-5H3/b12-10+,13-11+.
What are the key properties of 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine?
2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine has a molecular weight of 449.59 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1E,6E)-7-(4-ethenyl-3-methylphenyl)-3,5-dimethylidenehepta-1,6-dienyl]-2-methoxyphenoxy]methyl]pyridine is sourced from PubChem (CID 126635759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).