[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone

C30H36F4O — CID 161018957

IUPAC[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone
SMILESCCCCC1CCC(C2CCC(C(=O)c3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H36F4O/c1-3-4-5-19-7-9-20(10-8-19)21-11-13-22(14-12-21)30(35)25-17-16-24(28(33)29(25)34)23-15-6-18(2)26(31)27(23)32/h6,15-17,19-22H,3-5,7-14H2,1-2H3
InChIKeyXTQMWMOORIQBSR-UHFFFAOYSA-N
MW488.61 g/mol
LogP9.20
Rot. Bonds7

About [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone

[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone (PubChem CID 161018957) has the molecular formula C30H36F4O and a molecular weight of 488.61 g/mol. Its IUPAC name is [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone.

Molecular Properties

Compound Name[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone
PubChem CID161018957
Molecular FormulaC30H36F4O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone
SMILESCCCCC1CCC(C2CCC(C(=O)c3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H36F4O/c1-3-4-5-19-7-9-20(10-8-19)21-11-13-22(14-12-21)30(35)25-17-16-24(28(33)29(25)34)23-15-6-18(2)26(31)27(23)32/h6,15-17,19-22H,3-5,7-14H2,1-2H3
InChIKeyXTQMWMOORIQBSR-UHFFFAOYSA-N
XLogP9.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone with MolForge

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Related Compounds

[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]-(4-methylcyclohexyl)methanone
CID 134358800
1-[3-fluoro-2-methyl-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]phenyl]propan-1-one
CID 118283767
1-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]-4-(2-chloro-3-fluoro-4-methylphenyl)-2,3-difluorobenzene
CID 18332053
[2-(difluoromethyl)-4-ethoxy-3-fluorophenyl]-[4-(4-propylcyclohexyl)cyclohexyl]methanone
CID 118287325
(4-butylcyclohexyl)-(4-methoxyphenyl)methanone
CID 43160491
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
(4-butylcyclohexyl)-(2-ethoxyphenyl)methanone
CID 114971124
(4-methoxyphenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23334967
1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
CID 134465165
(2,6-difluoro-3-pyridinyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 19765481
(4-bromo-5-chloro-2-fluorophenyl)-(4-butylcyclohexyl)methanone
CID 105398268

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone?
The IUPAC name of [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone (CID 161018957) is [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone.
What is the SMILES notation for [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone?
The canonical SMILES for [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone is CCCCC1CCC(C2CCC(C(=O)c3ccc(-c4ccc(C)c(F)c4F)c(F)c3F)CC2)CC1.
What is the InChIKey of [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone?
The InChIKey is XTQMWMOORIQBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4O/c1-3-4-5-19-7-9-20(10-8-19)21-11-13-22(14-12-21)30(35)25-17-16-24(28(33)29(25)34)23-15-6-18(2)26(31)27(23)32/h6,15-17,19-22H,3-5,7-14H2,1-2H3.
What are the key properties of [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone?
[4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone has a molecular weight of 488.61 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylcyclohexyl)cyclohexyl]-[4-(2,3-difluoro-4-methylphenyl)-2,3-difluorophenyl]methanone is sourced from PubChem (CID 161018957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).