4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate

C30H37F5O7 — CID 58609067

IUPAC4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H37F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h16-17,19-21,23H,1,3-15H2,2H3
InChIKeyCALXXIYBZRWQKZ-UHFFFAOYSA-N
MW604.61 g/mol
LogP7.07
Rot. Bonds12

About 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate

4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate (PubChem CID 58609067) has the molecular formula C30H37F5O7 and a molecular weight of 604.61 g/mol. Its IUPAC name is 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate.

Molecular Properties

Compound Name4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
PubChem CID58609067
Molecular FormulaC30H37F5O7
Molecular Weight604.61 g/mol
Exact Mass604.25
IUPAC Name4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
SMILESC=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C30H37F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h16-17,19-21,23H,1,3-15H2,2H3
InChIKeyCALXXIYBZRWQKZ-UHFFFAOYSA-N
XLogP7.07
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 89281332
[2-oxo-2-[4-[4-(3,4,5-trifluorophenyl)cyclohexyl]cyclohexyl]oxyethyl] 2-methylprop-2-enoate
CID 59360274
6-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]hexyl 2-methylprop-2-enoate
CID 59360200
1,3-difluoro-5-(4-methylcyclohexyl)-2-(trifluoromethoxy)benzene
CID 20591337
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 122472506
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081
1,3-difluoro-5-[4-(4-pent-2-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54450145
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,3-difluorobenzene
CID 122469905
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 122469922
6-[2,6-difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]hexyl prop-2-enoate
CID 59937239
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The IUPAC name of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate (CID 58609067) is 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate.
What is the SMILES notation for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The canonical SMILES for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate is C=C(C)C(=O)OCCCOC(=O)CCC(=O)OC1CCC(C2CCC(c3cc(F)c(OC(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
The InChIKey is CALXXIYBZRWQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5O7/c1-18(2)29(38)40-15-3-14-39-26(36)12-13-27(37)41-23-10-8-20(9-11-23)19-4-6-21(7-5-19)22-16-24(31)28(25(32)17-22)42-30(33,34)35/h16-17,19-21,23H,1,3-15H2,2H3.
What are the key properties of 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate?
4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate has a molecular weight of 604.61 g/mol, XLogP of 7.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]cyclohexyl] 1-O-[3-(2-methylprop-2-enoyloxy)propyl] butanedioate is sourced from PubChem (CID 58609067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).