1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one

C21H22ClNO4 — CID 157217072

IUPAC1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one
SMILESCc1cc(OCC(=O)CC23CC(C(=O)CCc4ccon4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-14-8-17(3-4-18(14)22)26-10-16(24)9-20-11-21(12-20,13-20)19(25)5-2-15-6-7-27-23-15/h3-4,6-8H,2,5,9-13H2,1H3
InChIKeyWNICXXKFPMXFBY-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.35
Rot. Bonds9

About 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one

1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one (PubChem CID 157217072) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one
PubChem CID157217072
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one
SMILESCc1cc(OCC(=O)CC23CC(C(=O)CCc4ccon4)(C2)C3)ccc1Cl
InChIInChI=1S/C21H22ClNO4/c1-14-8-17(3-4-18(14)22)26-10-16(24)9-20-11-21(12-20,13-20)19(25)5-2-15-6-7-27-23-15/h3-4,6-8H,2,5,9-13H2,1H3
InChIKeyWNICXXKFPMXFBY-UHFFFAOYSA-N
XLogP4.35
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-oxopropyl]pyridine-2-carbonitrile
CID 147841859
N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-(2-cyanoethyl)pyridine-2-carboxamide
CID 159961387
N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-1-pyridin-2-ylpyrazole-4-carboxamide
CID 162299186
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
1-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-(4-chlorophenoxy)propan-2-one
CID 161322411
N-(1-adamantylmethyl)-2-(4-chloro-3-methylphenoxy)acetamide
CID 7921336
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 158708318
2-(4-chloro-3-methylphenoxy)-N-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 17012560
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
2-[(4-chloro-3-methylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066340

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one (CID 157217072) is 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one is Cc1cc(OCC(=O)CC23CC(C(=O)CCc4ccon4)(C2)C3)ccc1Cl.
What is the InChIKey of 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one?
The InChIKey is WNICXXKFPMXFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-14-8-17(3-4-18(14)22)26-10-16(24)9-20-11-21(12-20,13-20)19(25)5-2-15-6-7-27-23-15/h3-4,6-8H,2,5,9-13H2,1H3.
What are the key properties of 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one?
1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one has a molecular weight of 387.86 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-(1,2-oxazol-3-yl)propan-1-one is sourced from PubChem (CID 157217072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).