2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene

C30H32O — CID 142835142

IUPAC2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene
SMILESC=C(OCC)c1cccc(C/C(C)=C\C=C(/C)c2cc(-c3ccccc3)ccc2C)c1
InChIInChI=1S/C30H32O/c1-6-31-25(5)28-14-10-11-26(20-28)19-22(2)15-16-23(3)30-21-29(18-17-24(30)4)27-12-8-7-9-13-27/h7-18,20-21H,5-6,19H2,1-4H3/b22-15-,23-16+
InChIKeyHQINGRHVZXMOQT-XRBXDRSNSA-N
MW408.59 g/mol
LogP8.26
Rot. Bonds8

About 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene

2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene (PubChem CID 142835142) has the molecular formula C30H32O and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene.

Molecular Properties

Compound Name2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene
PubChem CID142835142
Molecular FormulaC30H32O
Molecular Weight408.59 g/mol
Exact Mass408.25
IUPAC Name2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene
SMILESC=C(OCC)c1cccc(C/C(C)=C\C=C(/C)c2cc(-c3ccccc3)ccc2C)c1
InChIInChI=1S/C30H32O/c1-6-31-25(5)28-14-10-11-26(20-28)19-22(2)15-16-23(3)30-21-29(18-17-24(30)4)27-12-8-7-9-13-27/h7-18,20-21H,5-6,19H2,1-4H3/b22-15-,23-16+
InChIKeyHQINGRHVZXMOQT-XRBXDRSNSA-N
XLogP8.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene?
The IUPAC name of 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene (CID 142835142) is 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene.
What is the SMILES notation for 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene?
The canonical SMILES for 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene is C=C(OCC)c1cccc(C/C(C)=C\C=C(/C)c2cc(-c3ccccc3)ccc2C)c1.
What is the InChIKey of 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene?
The InChIKey is HQINGRHVZXMOQT-XRBXDRSNSA-N. The full InChI is InChI=1S/C30H32O/c1-6-31-25(5)28-14-10-11-26(20-28)19-22(2)15-16-23(3)30-21-29(18-17-24(30)4)27-12-8-7-9-13-27/h7-18,20-21H,5-6,19H2,1-4H3/b22-15-,23-16+.
What are the key properties of 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene?
2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene has a molecular weight of 408.59 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-6-[3-(1-ethoxyethenyl)phenyl]-5-methylhexa-2,4-dien-2-yl]-1-methyl-4-phenylbenzene is sourced from PubChem (CID 142835142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).