5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one

C19H15ClO4 — CID 122192479

IUPAC5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O
InChIInChI=1S/C19H15ClO4/c1-13-9-14(20)7-8-18(13)24-19-12-23-16(10-17(19)21)11-22-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyRRINOXAGNWYZPN-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.97
Rot. Bonds5

About 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one

5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one (PubChem CID 122192479) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one
PubChem CID122192479
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one
SMILESCc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O
InChIInChI=1S/C19H15ClO4/c1-13-9-14(20)7-8-18(13)24-19-12-23-16(10-17(19)21)11-22-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3
InChIKeyRRINOXAGNWYZPN-UHFFFAOYSA-N
XLogP4.97
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mecoprop
CID 7153
(4-chloro-2-Methylphenoxy)acetic acid
CID 7204
Mecoprop-P
CID 185588
MCPA-sodium
CID 2724048
MCPA-2-ethylhexyl
CID 93128
Mecoprop-potassium
CID 23684575
(4-Chloro-2-methylphenoxy)acetic acid isooctyl ester
CID 33540
MCPA methyl ester
CID 17089
4-Chloro-2-methylphenoxyacetic acid ethyl ester
CID 17603
2-(2-Allyl-4-chlorophenoxy)acetic acid
CID 248828
Mecoprop-P-potassium
CID 72792426
MCPA-butyl
CID 15578

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The IUPAC name of 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one (CID 122192479) is 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The canonical SMILES for 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one is Cc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O.
What is the InChIKey of 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one?
The InChIKey is RRINOXAGNWYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-13-9-14(20)7-8-18(13)24-19-12-23-16(10-17(19)21)11-22-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3.
What are the key properties of 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one?
5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one has a molecular weight of 342.78 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylphenoxy)-2-(phenoxymethyl)pyran-4-one is sourced from PubChem (CID 122192479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).