1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene

C39H36O5 — CID 164679248

IUPAC1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene
SMILESCOc1ccc(/C(=C(C(=C/c2cccc(OC)c2)\c2cccc(OC)c2)/c2cccc(OC)c2)c2cccc(OC)c2)cc1
InChIInChI=1S/C39H36O5/c1-40-32-20-18-28(19-21-32)38(30-12-8-16-35(25-30)43-4)39(31-13-9-17-36(26-31)44-5)37(29-11-7-15-34(24-29)42-3)23-27-10-6-14-33(22-27)41-2/h6-26H,1-5H3/b37-23-,39-38+
InChIKeyKGWVMGZIJXRDCJ-AEAMFSQYSA-N
MW584.71 g/mol
LogP8.93
Rot. Bonds11

About 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene

1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene (PubChem CID 164679248) has the molecular formula C39H36O5 and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene
PubChem CID164679248
Molecular FormulaC39H36O5
Molecular Weight584.71 g/mol
Exact Mass584.26
IUPAC Name1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene
SMILESCOc1ccc(/C(=C(C(=C/c2cccc(OC)c2)\c2cccc(OC)c2)/c2cccc(OC)c2)c2cccc(OC)c2)cc1
InChIInChI=1S/C39H36O5/c1-40-32-20-18-28(19-21-32)38(30-12-8-16-35(25-30)43-4)39(31-13-9-17-36(26-31)44-5)37(29-11-7-15-34(24-29)42-3)23-27-10-6-14-33(22-27)41-2/h6-26H,1-5H3/b37-23-,39-38+
InChIKeyKGWVMGZIJXRDCJ-AEAMFSQYSA-N
XLogP8.93
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene 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

(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
(2-amino-2-oxoethyl) 3-(3-methoxyphenyl)-2-phenylprop-2-enoate
CID 3291781
3-(3-methoxyphenyl)-2-methylprop-2-enal
CID 54057122
(Z)-1-(4-methoxyphenyl)-2,3-diphenylprop-2-en-1-one
CID 5372226
(Z)-3-[3-[2-(dimethylamino)ethoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20984254
2-[2-hydroxy-2-(3-methoxyphenyl)ethenyl]phenol
CID 141465495
4-(dimethylamino)-3-(3-methoxyphenyl)but-3-en-2-one
CID 70412784
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene?
The IUPAC name of 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene (CID 164679248) is 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene.
What is the SMILES notation for 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene?
The canonical SMILES for 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene is COc1ccc(/C(=C(C(=C/c2cccc(OC)c2)\c2cccc(OC)c2)/c2cccc(OC)c2)c2cccc(OC)c2)cc1.
What is the InChIKey of 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene?
The InChIKey is KGWVMGZIJXRDCJ-AEAMFSQYSA-N. The full InChI is InChI=1S/C39H36O5/c1-40-32-20-18-28(19-21-32)38(30-12-8-16-35(25-30)43-4)39(31-13-9-17-36(26-31)44-5)37(29-11-7-15-34(24-29)42-3)23-27-10-6-14-33(22-27)41-2/h6-26H,1-5H3/b37-23-,39-38+.
What are the key properties of 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene?
1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene has a molecular weight of 584.71 g/mol, XLogP of 8.93, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(1E,3Z)-1,3,4-tris(3-methoxyphenyl)-1-(4-methoxyphenyl)buta-1,3-dien-2-yl]benzene is sourced from PubChem (CID 164679248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).