[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate

C30H42F2O3 — CID 134245232

IUPAC[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(c3ccc(CCC=C(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H42F2O3/c1-21(2)30(34)35-28(18-19-33)20-23-8-12-25(13-9-23)27-16-14-26(15-17-27)24-10-6-22(7-11-24)4-3-5-29(31)32/h5-7,10-11,23,25-28,33H,1,3-4,8-9,12-20H2,2H3
InChIKeyYCRUHZQPUJNTMK-UHFFFAOYSA-N
MW488.66 g/mol
LogP7.74
Rot. Bonds11

About [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate

[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate (PubChem CID 134245232) has the molecular formula C30H42F2O3 and a molecular weight of 488.66 g/mol. Its IUPAC name is [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate
PubChem CID134245232
Molecular FormulaC30H42F2O3
Molecular Weight488.66 g/mol
Exact Mass488.31
IUPAC Name[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(c3ccc(CCC=C(F)F)cc3)CC2)CC1
InChIInChI=1S/C30H42F2O3/c1-21(2)30(34)35-28(18-19-33)20-23-8-12-25(13-9-23)27-16-14-26(15-17-27)24-10-6-22(7-11-24)4-3-5-29(31)32/h5-7,10-11,23,25-28,33H,1,3-4,8-9,12-20H2,2H3
InChIKeyYCRUHZQPUJNTMK-UHFFFAOYSA-N
XLogP7.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.66
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[4-hydroxy-1-[4-(4-pentylcyclohexyl)cyclohexyl]butan-2-yl] 2-methylprop-2-enoate
CID 134244301
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-(4-propylphenyl)cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245200
1-(4,4-difluorobut-3-enyl)-4-(4-ethylcyclohexyl)benzene;1-(4,4-difluorobut-3-enyl)-4-(4-propylcyclohexyl)benzene
CID 163696676
[5-(2-methylprop-2-enoyloxy)-3-[[4-[4-[4-(4,4,4-trifluorobutyl)phenyl]cyclohexyl]cyclohexyl]methyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525415
4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexan-1-one
CID 20599818
N,2-dimethyl-N-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 134246489
2-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599515
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[2-(hydroxymethyl)-3-[6-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]propyl] 2-methylprop-2-enoate
CID 139525265
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate (CID 134245232) is [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CCO)CC1CCC(C2CCC(c3ccc(CCC=C(F)F)cc3)CC2)CC1.
What is the InChIKey of [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is YCRUHZQPUJNTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2O3/c1-21(2)30(34)35-28(18-19-33)20-23-8-12-25(13-9-23)27-16-14-26(15-17-27)24-10-6-22(7-11-24)4-3-5-29(31)32/h5-7,10-11,23,25-28,33H,1,3-4,8-9,12-20H2,2H3.
What are the key properties of [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate?
[1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 488.66 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[4-(4,4-difluorobut-3-enyl)phenyl]cyclohexyl]cyclohexyl]-4-hydroxybutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 134245232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).