[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate

C35H51FO3 — CID 58240516

IUPAC[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(OCCC(C)CCCC(C)C)c(F)c3)cc2C)CC1
InChIInChI=1S/C35H51FO3/c1-6-7-8-12-28-13-15-29(16-14-28)35(37)39-33-19-17-30(23-27(33)5)31-18-20-34(32(36)24-31)38-22-21-26(4)11-9-10-25(2)3/h17-20,23-26,28-29H,6-16,21-22H2,1-5H3
InChIKeyPCADIGOYHVGXKF-UHFFFAOYSA-N
MW538.79 g/mol
LogP10.32
Rot. Bonds15

About [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate

[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 58240516) has the molecular formula C35H51FO3 and a molecular weight of 538.79 g/mol. Its IUPAC name is [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID58240516
Molecular FormulaC35H51FO3
Molecular Weight538.79 g/mol
Exact Mass538.38
IUPAC Name[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(OCCC(C)CCCC(C)C)c(F)c3)cc2C)CC1
InChIInChI=1S/C35H51FO3/c1-6-7-8-12-28-13-15-29(16-14-28)35(37)39-33-19-17-30(23-27(33)5)31-18-20-34(32(36)24-31)38-22-21-26(4)11-9-10-25(2)3/h17-20,23-26,28-29H,6-16,21-22H2,1-5H3
InChIKeyPCADIGOYHVGXKF-UHFFFAOYSA-N
XLogP10.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 88997781
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] 3-butylcyclobutane-1-carboxylate
CID 19430949
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 19767216
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 22085460
[4-(4-butoxy-3-fluorophenyl)-2,3-difluorophenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 143777057

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate (CID 58240516) is [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)Oc2ccc(-c3ccc(OCCC(C)CCCC(C)C)c(F)c3)cc2C)CC1.
What is the InChIKey of [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is PCADIGOYHVGXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FO3/c1-6-7-8-12-28-13-15-29(16-14-28)35(37)39-33-19-17-30(23-27(33)5)31-18-20-34(32(36)24-31)38-22-21-26(4)11-9-10-25(2)3/h17-20,23-26,28-29H,6-16,21-22H2,1-5H3.
What are the key properties of [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate?
[4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 538.79 g/mol, XLogP of 10.32, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,7-dimethyloctoxy)-3-fluorophenyl]-2-methylphenyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 58240516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).