1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene

C35H52O2 — CID 137402862

IUPAC1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(OC)cc2-c2cc(OC)ccc2C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C35H52O2/c1-5-7-9-11-27-14-18-29(19-15-27)33-23-21-31(37-4)25-35(33)34-24-30(36-3)20-22-32(34)28-16-12-26(13-17-28)10-8-6-2/h20-29H,5-19H2,1-4H3
InChIKeyQUFKDSCPBMVZKC-UHFFFAOYSA-N
MW504.80 g/mol
LogP10.69
Rot. Bonds12

About 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene

1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 137402862) has the molecular formula C35H52O2 and a molecular weight of 504.80 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID137402862
Molecular FormulaC35H52O2
Molecular Weight504.80 g/mol
Exact Mass504.40
IUPAC Name1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(OC)cc2-c2cc(OC)ccc2C2CCC(CCCC)CC2)CC1
InChIInChI=1S/C35H52O2/c1-5-7-9-11-27-14-18-29(19-15-27)33-23-21-31(37-4)25-35(33)34-24-30(36-3)20-22-32(34)28-16-12-26(13-17-28)10-8-6-2/h20-29H,5-19H2,1-4H3
InChIKeyQUFKDSCPBMVZKC-UHFFFAOYSA-N
XLogP10.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.80
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pentylcyclohexyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 174774005
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1-methoxy-4-[4-[(4-pentylcyclohexyl)methyl]cyclohexyl]benzene
CID 139724432
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
1-methoxy-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539339
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methoxybenzene;1-methoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 144714458
2-methyl-4-octoxy-1-(4-pentylcyclohexyl)benzene
CID 19008042
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
1-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)benzene
CID 173398550
2-(2-fluoro-4-methoxyphenyl)-5-(4-heptylcyclohexyl)pyridine
CID 19101303

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene (CID 137402862) is 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(OC)cc2-c2cc(OC)ccc2C2CCC(CCCC)CC2)CC1.
What is the InChIKey of 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is QUFKDSCPBMVZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O2/c1-5-7-9-11-27-14-18-29(19-15-27)33-23-21-31(37-4)25-35(33)34-24-30(36-3)20-22-32(34)28-16-12-26(13-17-28)10-8-6-2/h20-29H,5-19H2,1-4H3.
What are the key properties of 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene?
1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 504.80 g/mol, XLogP of 10.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylcyclohexyl)-4-methoxy-2-[5-methoxy-2-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 137402862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).