[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine

C34H50F2N2O3 — CID 70398740

IUPAC[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1.CN(C)c1ccncc1
InChIInChI=1S/C27H40F2O3.C7H10N2/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22;1-9(2)7-3-5-8-6-4-7/h17-22H,3-16H2,1-2H3;3-6H,1-2H3
InChIKeyTWLAAFJCHBIELI-UHFFFAOYSA-N
MW572.78 g/mol
LogP9.14
Rot. Bonds11

About [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine

[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine (PubChem CID 70398740) has the molecular formula C34H50F2N2O3 and a molecular weight of 572.78 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine
PubChem CID70398740
Molecular FormulaC34H50F2N2O3
Molecular Weight572.78 g/mol
Exact Mass572.38
IUPAC Name[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine
SMILESCCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1.CN(C)c1ccncc1
InChIInChI=1S/C27H40F2O3.C7H10N2/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22;1-9(2)7-3-5-8-6-4-7/h17-22H,3-16H2,1-2H3;3-6H,1-2H3
InChIKeyTWLAAFJCHBIELI-UHFFFAOYSA-N
XLogP9.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.78
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
[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-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(4-ethoxy-2,3-difluorophenyl) 4-butylcyclohexane-1-carboxylate;(4-ethoxy-2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 158417917
[2,3-difluoro-4-[(4-pentylcyclohexyl)methylsulfanyl]phenyl] 4-methylcyclohexane-1-carboxylate
CID 58299365
dichloromethane;2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenol;[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl] 4-pentylcyclohexane-1-carboxylate;4-pentylcyclohexane-1-carboxylic acid
CID 160853385

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine?
The IUPAC name of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine (CID 70398740) is [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine.
What is the SMILES notation for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine?
The canonical SMILES for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine is CCCCCC1CCC(C(=O)Oc2ccc(OC3CCC(CCC)CC3)c(F)c2F)CC1.CN(C)c1ccncc1.
What is the InChIKey of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine?
The InChIKey is TWLAAFJCHBIELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O3.C7H10N2/c1-3-5-6-8-20-9-13-21(14-10-20)27(30)32-24-18-17-23(25(28)26(24)29)31-22-15-11-19(7-4-2)12-16-22;1-9(2)7-3-5-8-6-4-7/h17-22H,3-16H2,1-2H3;3-6H,1-2H3.
What are the key properties of [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine?
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine has a molecular weight of 572.78 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate;N,N-dimethylpyridin-4-amine is sourced from PubChem (CID 70398740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).