1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene

C46H54O — CID 139803625

IUPAC1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
SMILESCCCc1ccc(-c2ccc(C3CC=C(CCOCCC4=CCC(c5ccc(-c6ccc(CCC)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C46H54O/c1-3-5-35-7-15-39(16-8-35)43-23-27-45(28-24-43)41-19-11-37(12-20-41)31-33-47-34-32-38-13-21-42(22-14-38)46-29-25-44(26-30-46)40-17-9-36(6-4-2)10-18-40/h7-11,13,15-18,23-30,41-42H,3-6,12,14,19-22,31-34H2,1-2H3
InChIKeyIMHAJKQDVJWDMO-UHFFFAOYSA-N
MW622.94 g/mol
LogP12.81
Rot. Bonds14

About 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene

1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene (PubChem CID 139803625) has the molecular formula C46H54O and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene.

Molecular Properties

Compound Name1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
PubChem CID139803625
Molecular FormulaC46H54O
Molecular Weight622.94 g/mol
Exact Mass622.42
IUPAC Name1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene
SMILESCCCc1ccc(-c2ccc(C3CC=C(CCOCCC4=CCC(c5ccc(-c6ccc(CCC)cc6)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C46H54O/c1-3-5-35-7-15-39(16-8-35)43-23-27-45(28-24-43)41-19-11-37(12-20-41)31-33-47-34-32-38-13-21-42(22-14-38)46-29-25-44(26-30-46)40-17-9-36(6-4-2)10-18-40/h7-11,13,15-18,23-30,41-42H,3-6,12,14,19-22,31-34H2,1-2H3
InChIKeyIMHAJKQDVJWDMO-UHFFFAOYSA-N
XLogP12.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)cyclohexyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]cyclohexyl]benzene
CID 139803649
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-(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-but-3-enylcyclohex-3-en-1-yl)-4-(4-ethylphenyl)benzene
CID 21464583
1-(4-but-3-enylcyclohex-3-en-1-yl)-4-pentylbenzene
CID 21464596
1-methyl-4-[4-[4-[[4-[4-(4-methylphenyl)phenyl]cyclohexen-1-yl]methoxymethyl]cyclohex-3-en-1-yl]phenyl]benzene
CID 139803571
pentafluoro-[4-[4-(4-propylphenyl)cyclohexen-1-yl]phenyl]-λ6-sulfane
CID 88523437
propyl [4-(4-propylphenyl)cyclohexen-1-yl] carbonate
CID 139803597
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-[2-[2-(4-propylphenyl)ethoxy]ethyl]benzene
CID 167637922
1-(3-methylidenepentyl)-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohex-3-en-1-yl]benzene
CID 22131658

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The IUPAC name of 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) is 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene.
What is the SMILES notation for 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The canonical SMILES for 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene is CCCc1ccc(-c2ccc(C3CC=C(CCOCCC4=CCC(c5ccc(-c6ccc(CCC)cc6)cc5)CC4)CC3)cc2)cc1.
What is the InChIKey of 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene?
The InChIKey is IMHAJKQDVJWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O/c1-3-5-35-7-15-39(16-8-35)43-23-27-45(28-24-43)41-19-11-37(12-20-41)31-33-47-34-32-38-13-21-42(22-14-38)46-29-25-44(26-30-46)40-17-9-36(6-4-2)10-18-40/h7-11,13,15-18,23-30,41-42H,3-6,12,14,19-22,31-34H2,1-2H3.
What are the key properties of 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene?
1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene has a molecular weight of 622.94 g/mol, XLogP of 12.81, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-[4-[2-[2-[4-[4-(4-propylphenyl)phenyl]cyclohexen-1-yl]ethoxy]ethyl]cyclohex-3-en-1-yl]phenyl]benzene is sourced from PubChem (CID 139803625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).