2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene

C33H42O — CID 139711110

IUPAC2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1C(CC)c1ccc(-c2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C33H42O/c1-4-6-8-15-27-16-11-12-17-31(27)30(5-2)29-22-23-32(33(24-29)34-3)28-20-18-26(19-21-28)25-13-9-7-10-14-25/h7,9-10,13-14,18-24,27,30-31H,4-6,8,11-12,15-17H2,1-3H3
InChIKeyMSSSILNQMWKGEE-UHFFFAOYSA-N
MW454.70 g/mol
LogP9.91
Rot. Bonds10

About 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene

2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene (PubChem CID 139711110) has the molecular formula C33H42O and a molecular weight of 454.70 g/mol. Its IUPAC name is 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
PubChem CID139711110
Molecular FormulaC33H42O
Molecular Weight454.70 g/mol
Exact Mass454.32
IUPAC Name2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1C(CC)c1ccc(-c2ccc(-c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C33H42O/c1-4-6-8-15-27-16-11-12-17-31(27)30(5-2)29-22-23-32(33(24-29)34-3)28-20-18-26(19-21-28)25-13-9-7-10-14-25/h7,9-10,13-14,18-24,27,30-31H,4-6,8,11-12,15-17H2,1-3H3
InChIKeyMSSSILNQMWKGEE-UHFFFAOYSA-N
XLogP9.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711157
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
1-[1-(2-butylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711116
1-[3-fluoro-1-(2-propylcyclohexyl)propyl]-4-(4-phenylphenyl)benzene
CID 139711196
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149
1-[1-(2-ethylcyclohexyl)-3-fluoropropyl]-4-(4-phenylphenyl)benzene
CID 139711152
1-phenyl-4-[2-[1-(2-propylcyclohexyl)ethyl]phenyl]benzene
CID 139711027
(2R)-1-chloro-2-[1-(4-phenylphenyl)propyl]piperidine
CID 122605589
4-methoxy-6-propan-2-ylazulene
CID 56627743
3-butyl-1-(4-methoxy-3-phenylphenyl)piperidin-4-amine
CID 68684134
1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene?
The IUPAC name of 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene (CID 139711110) is 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene.
What is the SMILES notation for 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene?
The canonical SMILES for 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene is CCCCCC1CCCCC1C(CC)c1ccc(-c2ccc(-c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene?
The InChIKey is MSSSILNQMWKGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O/c1-4-6-8-15-27-16-11-12-17-31(27)30(5-2)29-22-23-32(33(24-29)34-3)28-20-18-26(19-21-28)25-13-9-7-10-14-25/h7,9-10,13-14,18-24,27,30-31H,4-6,8,11-12,15-17H2,1-3H3.
What are the key properties of 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene?
2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene has a molecular weight of 454.70 g/mol, XLogP of 9.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene is sourced from PubChem (CID 139711110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).