1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene

C31H36O4 — CID 101454631

IUPAC1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene
SMILESCOc1ccc(COCC/C=C(\C/C=C/c2ccccc2)CCOCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H36O4/c1-32-30-17-13-28(14-18-30)24-34-22-7-12-27(11-6-10-26-8-4-3-5-9-26)21-23-35-25-29-15-19-31(33-2)20-16-29/h3-6,8-10,12-20H,7,11,21-25H2,1-2H3/b10-6+,27-12+
InChIKeyVLSPQMBIGZUBSL-UAXOEENISA-N
MW472.63 g/mol
LogP7.25
Rot. Bonds15

About 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene

1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene (PubChem CID 101454631) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene
PubChem CID101454631
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene
SMILESCOc1ccc(COCC/C=C(\C/C=C/c2ccccc2)CCOCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H36O4/c1-32-30-17-13-28(14-18-30)24-34-22-7-12-27(11-6-10-26-8-4-3-5-9-26)21-23-35-25-29-15-19-31(33-2)20-16-29/h3-6,8-10,12-20H,7,11,21-25H2,1-2H3/b10-6+,27-12+
InChIKeyVLSPQMBIGZUBSL-UAXOEENISA-N
XLogP7.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-[[(3E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]hepta-3,6-dienoxy]methyl]benzene
CID 101454626
1-methoxy-4-[[(3E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-methylhepta-3,6-dienoxy]methyl]benzene
CID 101454627
(3E,5Z)-8-[(4-methoxyphenyl)methoxy]-5-[2-[(4-methoxyphenyl)methoxy]ethyl]-4-methylocta-3,5-dien-1-ol
CID 101399709
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(E)-6-[(4-methoxyphenyl)methoxy]hex-3-en-2-one
CID 10752160
1-[[(Z)-3-cyclopent-2-en-1-yl-6-[(4-methoxyphenyl)methoxy]hex-3-enoxy]methyl]-4-methoxybenzene
CID 177407147
(E)-1-(4-methoxyphenyl)-2-methylidene-5-phenylpent-4-en-1-one
CID 72722749
[(Z)-pent-3-enoxy]methylbenzene
CID 13428364
ethyl (2E,4Z)-4-iodo-7-[(4-methoxyphenyl)methoxy]hepta-2,4-dienoate
CID 24900139
(2R,4S,6R)-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-[(E)-2-phenylethenyl]oxan-4-ol
CID 138967268
1-methoxy-4-[[(E)-4-[(4-methoxyphenyl)methoxy]but-2-enoxy]methyl]benzene
CID 14814212
(E)-2-ethyl-2-[(4-methoxyphenyl)methoxy]-3-methyl-5-phenylpent-4-enoic acid
CID 102444037

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene?
The IUPAC name of 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene (CID 101454631) is 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene.
What is the SMILES notation for 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene?
The canonical SMILES for 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene is COc1ccc(COCC/C=C(\C/C=C/c2ccccc2)CCOCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene?
The InChIKey is VLSPQMBIGZUBSL-UAXOEENISA-N. The full InChI is InChI=1S/C31H36O4/c1-32-30-17-13-28(14-18-30)24-34-22-7-12-27(11-6-10-26-8-4-3-5-9-26)21-23-35-25-29-15-19-31(33-2)20-16-29/h3-6,8-10,12-20H,7,11,21-25H2,1-2H3/b10-6+,27-12+.
What are the key properties of 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene?
1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene has a molecular weight of 472.63 g/mol, XLogP of 7.25, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[[(3E,6E)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-7-phenylhepta-3,6-dienoxy]methyl]benzene is sourced from PubChem (CID 101454631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).