1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene

C33H38F4O — CID 139711141

IUPAC1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1(OC)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O/c1-4-6-8-15-25-16-11-12-21-33(25,38-3)26(5-2)28-31(36)29(34)27(30(35)32(28)37)24-19-17-23(18-20-24)22-13-9-7-10-14-22/h7,9-10,13-14,17-20,25-26H,4-6,8,11-12,15-16,21H2,1-3H3
InChIKeyKBTZZHXKEUKNIW-UHFFFAOYSA-N
MW526.66 g/mol
LogP10.23
Rot. Bonds10

About 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene

1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene (PubChem CID 139711141) has the molecular formula C33H38F4O and a molecular weight of 526.66 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
PubChem CID139711141
Molecular FormulaC33H38F4O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1(OC)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C33H38F4O/c1-4-6-8-15-25-16-11-12-21-33(25,38-3)26(5-2)28-31(36)29(34)27(30(35)32(28)37)24-19-17-23(18-20-24)22-13-9-7-10-14-22/h7,9-10,13-14,17-20,25-26H,4-6,8,11-12,15-16,21H2,1-3H3
InChIKeyKBTZZHXKEUKNIW-UHFFFAOYSA-N
XLogP10.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
CID 139711135
1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
CID 139711170
1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
CID 139711119
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
1,1-dimethoxy-2-octylcyclododecane
CID 134883102
1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001920
1-fluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001907
5-[1-(2-butyl-2-fluorocyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711127
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149
2-methoxy-4-[1-(2-pentylcyclohexyl)propyl]-1-(4-phenylphenyl)benzene
CID 139711110
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
1,1'-biphenyl;2-pentylcyclohexan-1-one
CID 174847446

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene (CID 139711141) is 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene is CCCCCC1CCCCC1(OC)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene?
The InChIKey is KBTZZHXKEUKNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4O/c1-4-6-8-15-25-16-11-12-21-33(25,38-3)26(5-2)28-31(36)29(34)27(30(35)32(28)37)24-19-17-23(18-20-24)22-13-9-7-10-14-22/h7,9-10,13-14,17-20,25-26H,4-6,8,11-12,15-16,21H2,1-3H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene?
1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene has a molecular weight of 526.66 g/mol, XLogP of 10.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene is sourced from PubChem (CID 139711141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).