4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one

C22H20ClNO5 — CID 70644356

IUPAC4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(COc3ccc(Cl)cc3)cc2=O)ccc1OC/C(O)=C/O
InChIInChI=1S/C22H20ClNO5/c1-15-10-18(4-7-21(15)29-14-19(26)12-25)24-9-8-16(11-22(24)27)13-28-20-5-2-17(23)3-6-20/h2-12,25-26H,13-14H2,1H3/b19-12-
InChIKeyMSLACRDJWQTFME-UNOMPAQXSA-N
MW413.86 g/mol
LogP4.71
Rot. Bonds7

About 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one

4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one (PubChem CID 70644356) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one
PubChem CID70644356
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one
SMILESCc1cc(-n2ccc(COc3ccc(Cl)cc3)cc2=O)ccc1OC/C(O)=C/O
InChIInChI=1S/C22H20ClNO5/c1-15-10-18(4-7-21(15)29-14-19(26)12-25)24-9-8-16(11-22(24)27)13-28-20-5-2-17(23)3-6-20/h2-12,25-26H,13-14H2,1H3/b19-12-
InChIKeyMSLACRDJWQTFME-UNOMPAQXSA-N
XLogP4.71
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenoxy)methyl]-1-(3,4-dimethylphenyl)pyridin-2-one
CID 91088883
4-[(4-chlorophenoxy)methyl]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one
CID 67135129
4-[(4-chlorophenoxy)methyl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]pyridin-2-one
CID 123451290
N'-[2-(4-chloro-2-methylphenoxy)acetyl]-2-(4-chlorophenoxy)acetohydrazide
CID 5186778
1-(4-iodo-3-methylphenyl)-4-phenylmethoxypyridin-2-one
CID 143591111
2-(4-chloro-2-methylphenoxy)-N-[(E)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19190504
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]pyridin-2-one
CID 46911706
4-[(3,4-dimethylphenoxy)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
CID 58964911
1-[3-chloro-4-(2-hydroxy-2-methylpropoxy)phenyl]-4-[(4-fluorophenyl)methoxy]pyridin-2-one
CID 46911566
4-[2-(3,4-difluorophenyl)ethynyl]-1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]pyridin-2-one
CID 58580275
4-[(4-chlorophenyl)methoxy]-1-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]phenyl]pyridin-2-one
CID 87451926
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one (CID 70644356) is 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one is Cc1cc(-n2ccc(COc3ccc(Cl)cc3)cc2=O)ccc1OC/C(O)=C/O.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one?
The InChIKey is MSLACRDJWQTFME-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-15-10-18(4-7-21(15)29-14-19(26)12-25)24-9-8-16(11-22(24)27)13-28-20-5-2-17(23)3-6-20/h2-12,25-26H,13-14H2,1H3/b19-12-.
What are the key properties of 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one?
4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one has a molecular weight of 413.86 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-1-[4-[(Z)-2,3-dihydroxyprop-2-enoxy]-3-methylphenyl]pyridin-2-one is sourced from PubChem (CID 70644356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).