2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

C27H33ClN2O3 — CID 167632774

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H33ClN2O3/c1-27(2,26(32)30-18-14-23(15-19-30)29-16-4-3-5-17-29)33-24-12-8-21(9-13-24)25(31)20-6-10-22(28)11-7-20/h6-13,23H,3-5,14-19H2,1-2H3
InChIKeyVKEIAPHUWJMRJQ-UHFFFAOYSA-N
MW469.03 g/mol
LogP5.21
Rot. Bonds6

About 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 167632774) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID167632774
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C27H33ClN2O3/c1-27(2,26(32)30-18-14-23(15-19-30)29-16-4-3-5-17-29)33-24-12-8-21(9-13-24)25(31)20-6-10-22(28)11-7-20/h6-13,23H,3-5,14-19H2,1-2H3
InChIKeyVKEIAPHUWJMRJQ-UHFFFAOYSA-N
XLogP5.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (CID 167632774) is 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is VKEIAPHUWJMRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-27(2,26(32)30-18-14-23(15-19-30)29-16-4-3-5-17-29)33-24-12-8-21(9-13-24)25(31)20-6-10-22(28)11-7-20/h6-13,23H,3-5,14-19H2,1-2H3.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 469.03 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-2-methyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 167632774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).