4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate

C31H39FN2O3 — CID 140509642

IUPAC4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESC=COCCCCOC(=O)C1CC(C#CC2CCC(C#N)C(F)C2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C31H39FN2O3/c1-2-36-17-3-4-18-37-31(35)29-19-24(7-8-25-13-16-28(22-34)30(32)20-25)12-15-27(29)14-11-23-5-9-26(21-33)10-6-23/h2,23-30H,1,3-6,9-10,12-13,15-20H2
InChIKeyGLYZTKYJAHTTES-UHFFFAOYSA-N
MW506.66 g/mol
LogP6.12
Rot. Bonds7

About 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate

4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate (PubChem CID 140509642) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate
PubChem CID140509642
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate
SMILESC=COCCCCOC(=O)C1CC(C#CC2CCC(C#N)C(F)C2)CCC1C#CC1CCC(C#N)CC1
InChIInChI=1S/C31H39FN2O3/c1-2-36-17-3-4-18-37-31(35)29-19-24(7-8-25-13-16-28(22-34)30(32)20-25)12-15-27(29)14-11-23-5-9-26(21-33)10-6-23/h2,23-30H,1,3-6,9-10,12-13,15-20H2
InChIKeyGLYZTKYJAHTTES-UHFFFAOYSA-N
XLogP6.12
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-ethenoxyhexyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509698
butyl 2,5-bis[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509744
undecyl 5-[2-[4-(4-cyanocyclohexyl)cyclohexyl]ethynyl]-2-[2-(4-cyanocyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509705
4-prop-2-enoyloxybutyl 5-[2-(5-cyano-1,3-diazinan-2-yl)ethynyl]-2-[2-[4-(6-cyanopiperidin-3-yl)cyclohexyl]ethynyl]cyclohexane-1-carboxylate
CID 140509816
2-(2,3-dihydroxypropoxy)ethyl 2,5-bis[2-(4-pentylcyclohexyl)ethynyl]cyclohexane-1-carboxylate
CID 140509641
tris(2-ethenoxyethyl) cyclohexane-1,3,5-tricarboxylate
CID 58220517
2-(2,2-dimethylpropanoyloxy)ethyl 4-cyanocyclohexane-1-carboxylate
CID 70531981
bis(6-ethenoxyhexyl) pentanedioate
CID 90256894
1,4-bis(ethenoxy)butane;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 18006649
6-[4-[2-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl)ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]oxyhexyl prop-2-enoate
CID 140509635
2-[4-[2-[4-[2-[6-(2-prop-2-enoyloxyethyl)piperidin-3-yl]ethynyl]-3-(trifluoromethyl)cyclohexyl]ethynyl]cyclohexyl]ethyl prop-2-enoate
CID 140509631
1,9-bis(ethenoxy)nonane
CID 21044784

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The IUPAC name of 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate (CID 140509642) is 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The canonical SMILES for 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate is C=COCCCCOC(=O)C1CC(C#CC2CCC(C#N)C(F)C2)CCC1C#CC1CCC(C#N)CC1.
What is the InChIKey of 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
The InChIKey is GLYZTKYJAHTTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-2-36-17-3-4-18-37-31(35)29-19-24(7-8-25-13-16-28(22-34)30(32)20-25)12-15-27(29)14-11-23-5-9-26(21-33)10-6-23/h2,23-30H,1,3-6,9-10,12-13,15-20H2.
What are the key properties of 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate?
4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate has a molecular weight of 506.66 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl 2-[2-(4-cyanocyclohexyl)ethynyl]-5-[2-(4-cyano-3-fluorocyclohexyl)ethynyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140509642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).