(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate

C26H29F3O3 — CID 163618585

IUPAC(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C2CCC(C(=O)Oc3ccc(C4CCCCC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C26H29F3O3/c1-31-19-11-12-20(22(27)15-19)17-7-9-18(10-8-17)26(30)32-23-14-13-21(24(28)25(23)29)16-5-3-2-4-6-16/h11-18H,2-10H2,1H3
InChIKeyHMDHEJWVKVCAFU-UHFFFAOYSA-N
MW446.51 g/mol
LogP7.04
Rot. Bonds5

About (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate

(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate (PubChem CID 163618585) has the molecular formula C26H29F3O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
PubChem CID163618585
Molecular FormulaC26H29F3O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
SMILESCOc1ccc(C2CCC(C(=O)Oc3ccc(C4CCCCC4)c(F)c3F)CC2)c(F)c1
InChIInChI=1S/C26H29F3O3/c1-31-19-11-12-20(22(27)15-19)17-7-9-18(10-8-17)26(30)32-23-14-13-21(24(28)25(23)29)16-5-3-2-4-6-16/h11-18H,2-10H2,1H3
InChIKeyHMDHEJWVKVCAFU-UHFFFAOYSA-N
XLogP7.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-prop-2-enoxyphenyl) 4-[4-(4-ethoxycyclohexyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430790
(2-fluoro-4-prop-2-enoxyphenyl) 4-[2,3-difluoro-4-(4-hydroxycyclohexyl)phenyl]cyclohexane-1-carboxylate
CID 163427042
[4-(4-ethenylcyclohexyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88953335
(4-ethoxy-2-fluorophenyl) 4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexane-1-carboxylate
CID 89430944
(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866803
2-cyclohexyl-1-fluoro-4-methoxybenzene;formic acid
CID 155731035
[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl] 4-(2,3-difluoro-4-propylphenyl)cyclohexane-1-carboxylate
CID 88856422
[4-(4-ethylphenyl)-2,3-difluorophenyl] 4-[2-fluoro-4-(oxiran-2-yl)phenyl]cyclohexane-1-carboxylate
CID 88963655
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
4-(2-fluoro-4-methoxyphenyl)piperidine;hydrochloride
CID 134691223
(2-cyclopropyl-5-methylphenyl) cyclopropanecarboxylate
CID 175156246

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate (CID 163618585) is (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate is COc1ccc(C2CCC(C(=O)Oc3ccc(C4CCCCC4)c(F)c3F)CC2)c(F)c1.
What is the InChIKey of (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate?
The InChIKey is HMDHEJWVKVCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O3/c1-31-19-11-12-20(22(27)15-19)17-7-9-18(10-8-17)26(30)32-23-14-13-21(24(28)25(23)29)16-5-3-2-4-6-16/h11-18H,2-10H2,1H3.
What are the key properties of (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate?
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 163618585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).