(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C28H37F2NO2 — CID 139868475

IUPAC(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1
InChIInChI=1S/C28H37F2NO2/c1-2-3-5-18-8-10-19(11-9-18)20-12-14-23-21(16-20)6-4-7-24(23)28(32)33-25-15-13-22(17-31)26(29)27(25)30/h13,15,18-21,23-24H,2-12,14,16H2,1H3
InChIKeyOPKZQJCSQOXEPG-UHFFFAOYSA-N
MW457.61 g/mol
LogP7.57
Rot. Bonds6

About (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868475) has the molecular formula C28H37F2NO2 and a molecular weight of 457.61 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868475
Molecular FormulaC28H37F2NO2
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESCCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1
InChIInChI=1S/C28H37F2NO2/c1-2-3-5-18-8-10-19(11-9-18)20-12-14-23-21(16-20)6-4-7-24(23)28(32)33-25-15-13-22(17-31)26(29)27(25)30/h13,15,18-21,23-24H,2-12,14,16H2,1H3
InChIKeyOPKZQJCSQOXEPG-UHFFFAOYSA-N
XLogP7.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 57.57
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

(4-cyano-2,3-difluorophenyl) 4-(4-butylcyclohexyl)cyclohexane-1-carboxylate
CID 23052130
(4-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869644
(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868002
(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870268
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869664
(4-cyanophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870256
(4-cyano-3,5-difluorophenyl) 6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867891
(4-cyano-3,5-difluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868541
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868310
(3-fluoro-4-methoxyphenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869232
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866890

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868475) is (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is CCCCC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is OPKZQJCSQOXEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F2NO2/c1-2-3-5-18-8-10-19(11-9-18)20-12-14-23-21(16-20)6-4-7-24(23)28(32)33-25-15-13-22(17-31)26(29)27(25)30/h13,15,18-21,23-24H,2-12,14,16H2,1H3.
What are the key properties of (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 457.61 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).