(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate

C24H32FNO3 — CID 57052330

IUPAC(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCCOC1(COC(=O)C2(c3ccc(C#N)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C24H32FNO3/c1-2-15-29-23(11-5-3-6-12-23)18-28-22(27)24(13-7-4-8-14-24)20-10-9-19(17-26)21(25)16-20/h9-10,16H,2-8,11-15,18H2,1H3
InChIKeyKCBCVAJHLLNUBP-UHFFFAOYSA-N
MW401.52 g/mol
LogP5.57
Rot. Bonds7

About (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate

(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate (PubChem CID 57052330) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate
PubChem CID57052330
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate
SMILESCCCOC1(COC(=O)C2(c3ccc(C#N)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C24H32FNO3/c1-2-15-29-23(11-5-3-6-12-23)18-28-22(27)24(13-7-4-8-14-24)20-10-9-19(17-26)21(25)16-20/h9-10,16H,2-8,11-15,18H2,1H3
InChIKeyKCBCVAJHLLNUBP-UHFFFAOYSA-N
XLogP5.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate (CID 57052330) is (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate is CCCOC1(COC(=O)C2(c3ccc(C#N)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate?
The InChIKey is KCBCVAJHLLNUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-2-15-29-23(11-5-3-6-12-23)18-28-22(27)24(13-7-4-8-14-24)20-10-9-19(17-26)21(25)16-20/h9-10,16H,2-8,11-15,18H2,1H3.
What are the key properties of (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate?
(1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 401.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propoxycyclohexyl)methyl 1-(4-cyano-3-fluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 57052330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).