1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene

C40H42O — CID 139803571

IUPAC1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene
SMILESCc1ccc(-c2ccc(C3CC=C(COCC4=CCC(c5ccc(-c6ccc(C)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C40H42O/c1-29-3-11-33(12-4-29)37-19-23-39(24-20-37)35-15-7-31(8-16-35)27-41-28-32-9-17-36(18-10-32)40-25-21-38(22-26-40)34-13-5-30(2)6-14-34/h3-7,9,11-14,19-26,35-36H,8,10,15-18,27-28H2,1-2H3
InChIKeyWINIUDCDUNBIMJ-UHFFFAOYSA-N
MW538.78 g/mol
LogP10.74
Rot. Bonds8

About 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene

1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene (PubChem CID 139803571) has the molecular formula C40H42O and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene
PubChem CID139803571
Molecular FormulaC40H42O
Molecular Weight538.78 g/mol
Exact Mass538.32
IUPAC Name1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene
SMILESCc1ccc(-c2ccc(C3CC=C(COCC4=CCC(c5ccc(-c6ccc(C)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C40H42O/c1-29-3-11-33(12-4-29)37-19-23-39(24-20-37)35-15-7-31(8-16-35)27-41-28-32-9-17-36(18-10-32)40-25-21-38(22-26-40)34-13-5-30(2)6-14-34/h3-7,9,11-14,19-26,35-36H,8,10,15-18,27-28H2,1-2H3
InChIKeyWINIUDCDUNBIMJ-UHFFFAOYSA-N
XLogP10.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.78
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-4-[4-[[4-[4-(2-methylpropyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]benzene
CID 139803760
1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
CID 139803625
1-methyl-4-[4-[4-(4-methylphenyl)cyclohexyl]phenyl]benzene
CID 59265320
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-(4-ethylphenyl)benzene
CID 21464583
CID 59940181
CID 59940181
1-[4-[(E)-pent-3-enyl]cyclohex-3-en-1-yl]-4-(4-propylphenyl)benzene
CID 21464604
1-(4-propylcyclohexyl)-4-[4-[2-[2-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]benzene
CID 139803705
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
1-(4-butylcyclohexyl)-4-[4-[2-[2-[4-[4-(4-butylcyclohexyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]benzene
CID 139803818
1-(4-hex-5-enylcyclohex-3-en-1-yl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 21464592
2-[1-[4-[4-[4-[1-(oxiran-2-yl)ethoxy]phenyl]cyclohexen-1-yl]phenoxy]ethyl]oxirane
CID 87427174
1-(3,4-dimethylcyclohex-3-en-1-yl)-4-methylbenzene
CID 151968969

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The IUPAC name of 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene (CID 139803571) is 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The canonical SMILES for 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene is Cc1ccc(-c2ccc(C3CC=C(COCC4=CCC(c5ccc(-c6ccc(C)cc6)cc5)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The InChIKey is WINIUDCDUNBIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O/c1-29-3-11-33(12-4-29)37-19-23-39(24-20-37)35-15-7-31(8-16-35)27-41-28-32-9-17-36(18-10-32)40-25-21-38(22-26-40)34-13-5-30(2)6-14-34/h3-7,9,11-14,19-26,35-36H,8,10,15-18,27-28H2,1-2H3.
What are the key properties of 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene?
1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene has a molecular weight of 538.78 g/mol, XLogP of 10.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene is sourced from PubChem (CID 139803571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).