2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one

C15H17ClO4 — CID 12851238

IUPAC2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H17ClO4/c1-15(2,20-11-6-4-10(16)5-7-11)13-8-12(18-3)9-14(17)19-13/h4-7,9,13H,8H2,1-3H3
InChIKeyJKVPWVLYRNWYLJ-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one

2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one (PubChem CID 12851238) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID12851238
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H17ClO4/c1-15(2,20-11-6-4-10(16)5-7-11)13-8-12(18-3)9-14(17)19-13/h4-7,9,13H,8H2,1-3H3
InChIKeyJKVPWVLYRNWYLJ-UHFFFAOYSA-N
XLogP3.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one?
The IUPAC name of 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one (CID 12851238) is 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one is COC1=CC(=O)OC(C(C)(C)Oc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one?
The InChIKey is JKVPWVLYRNWYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-15(2,20-11-6-4-10(16)5-7-11)13-8-12(18-3)9-14(17)19-13/h4-7,9,13H,8H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one?
2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one has a molecular weight of 296.75 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)propan-2-yl]-4-methoxy-2,3-dihydropyran-6-one is sourced from PubChem (CID 12851238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).