[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone

C17H24ClNO3 — CID 82551487

IUPAC[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
SMILESCC(C)Oc1cc(Cl)c(C(=O)C2CCCN2)cc1OC(C)C
InChIInChI=1S/C17H24ClNO3/c1-10(2)21-15-8-12(17(20)14-6-5-7-19-14)13(18)9-16(15)22-11(3)4/h8-11,14,19H,5-7H2,1-4H3
InChIKeyRWSZVEXFJQCMHL-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.85
Rot. Bonds6

About [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone

[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone (PubChem CID 82551487) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
PubChem CID82551487
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
SMILESCC(C)Oc1cc(Cl)c(C(=O)C2CCCN2)cc1OC(C)C
InChIInChI=1S/C17H24ClNO3/c1-10(2)21-15-8-12(17(20)14-6-5-7-19-14)13(18)9-16(15)22-11(3)4/h8-11,14,19H,5-7H2,1-4H3
InChIKeyRWSZVEXFJQCMHL-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,4-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone
CID 82550245
(3-methoxy-4-propan-2-yloxyphenyl)-pyrrolidin-2-ylmethanone
CID 82552949
1-[2-chloro-4,5-di(propan-2-yloxy)phenyl]ethanone
CID 82268179
(2-chloro-5-fluorophenyl)-pyrrolidin-2-ylmethanone
CID 105396376
(2-fluoro-4,5-dimethoxyphenyl)-pyrrolidin-2-ylmethanone
CID 64867881
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-piperidin-2-ylmethanone
CID 64865742
(5-chloro-2-methoxy-3-propan-2-ylphenyl)-pyrrolidin-2-ylmethanone
CID 82552813
cyclohexyl-(4,5-dichloro-2-propan-2-yloxyphenyl)methanone
CID 82553847
(4-methoxy-2,5-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82049099
(4-methoxy-2,3-dimethylphenyl)-pyrrolidin-2-ylmethanone
CID 82290167
(2R)-N-(2-propan-2-yloxyphenyl)pyrrolidine-2-carboxamide
CID 103795046
2-(4-chloro-3-propan-2-yloxyphenyl)pyrrolidine
CID 84800143

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone?
The IUPAC name of [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone (CID 82551487) is [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone.
What is the SMILES notation for [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone?
The canonical SMILES for [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone is CC(C)Oc1cc(Cl)c(C(=O)C2CCCN2)cc1OC(C)C.
What is the InChIKey of [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone?
The InChIKey is RWSZVEXFJQCMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-10(2)21-15-8-12(17(20)14-6-5-7-19-14)13(18)9-16(15)22-11(3)4/h8-11,14,19H,5-7H2,1-4H3.
What are the key properties of [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone?
[2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone has a molecular weight of 325.84 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4,5-di(propan-2-yloxy)phenyl]-pyrrolidin-2-ylmethanone is sourced from PubChem (CID 82551487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).