[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate

C25H30ClNO2 — CID 18392788

IUPAC[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OC1CCC(c2ccc(CN3CCCC3)cc2)CC1
InChIInChI=1S/C25H30ClNO2/c26-23-11-5-19(6-12-23)17-25(28)29-24-13-9-22(10-14-24)21-7-3-20(4-8-21)18-27-15-1-2-16-27/h3-8,11-12,22,24H,1-2,9-10,13-18H2
InChIKeyTWEYGJFEIWSSLM-UHFFFAOYSA-N
MW411.97 g/mol
LogP5.75
Rot. Bonds6

About [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate

[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate (PubChem CID 18392788) has the molecular formula C25H30ClNO2 and a molecular weight of 411.97 g/mol. Its IUPAC name is [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate.

Molecular Properties

Compound Name[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
PubChem CID18392788
Molecular FormulaC25H30ClNO2
Molecular Weight411.97 g/mol
Exact Mass411.20
IUPAC Name[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate
SMILESO=C(Cc1ccc(Cl)cc1)OC1CCC(c2ccc(CN3CCCC3)cc2)CC1
InChIInChI=1S/C25H30ClNO2/c26-23-11-5-19(6-12-23)17-25(28)29-24-13-9-22(10-14-24)21-7-3-20(4-8-21)18-27-15-1-2-16-27/h3-8,11-12,22,24H,1-2,9-10,13-18H2
InChIKeyTWEYGJFEIWSSLM-UHFFFAOYSA-N
XLogP5.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.97
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate?
The IUPAC name of [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate (CID 18392788) is [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate.
What is the SMILES notation for [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate?
The canonical SMILES for [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate is O=C(Cc1ccc(Cl)cc1)OC1CCC(c2ccc(CN3CCCC3)cc2)CC1.
What is the InChIKey of [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate?
The InChIKey is TWEYGJFEIWSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO2/c26-23-11-5-19(6-12-23)17-25(28)29-24-13-9-22(10-14-24)21-7-3-20(4-8-21)18-27-15-1-2-16-27/h3-8,11-12,22,24H,1-2,9-10,13-18H2.
What are the key properties of [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate?
[4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate has a molecular weight of 411.97 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(pyrrolidin-1-ylmethyl)phenyl]cyclohexyl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 18392788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).