1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione

C19H19ClO4 — CID 24788937

IUPAC1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
SMILESCOc1cc(CCC(=O)CC(=O)c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C19H19ClO4/c1-12-15(4-3-5-16(12)20)18(23)11-14(21)8-6-13-7-9-17(22)19(10-13)24-2/h3-5,7,9-10,22H,6,8,11H2,1-2H3
InChIKeyOVGLFUSTYUZNSH-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.14
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione

1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione (PubChem CID 24788937) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
PubChem CID24788937
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione
SMILESCOc1cc(CCC(=O)CC(=O)c2cccc(Cl)c2C)ccc1O
InChIInChI=1S/C19H19ClO4/c1-12-15(4-3-5-16(12)20)18(23)11-14(21)8-6-13-7-9-17(22)19(10-13)24-2/h3-5,7,9-10,22H,6,8,11H2,1-2H3
InChIKeyOVGLFUSTYUZNSH-UHFFFAOYSA-N
XLogP4.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(4-hydroxy-3-methoxyphenyl)-1-phenylhexane-2,4-dione
CID 24788998
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
3-(2,3-dichlorophenyl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]propanamide
CID 55690888
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-1-ene-3,5-dione
CID 91231886
1,7-bis(3-hydroxy-4-methoxyphenyl)heptane-3,5-dione
CID 22501459
CID 175936648
CID 175936648
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
methyl 5-(4-hydroxy-3-methoxyphenyl)-2-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-3-oxopentanoate
CID 134337029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione (CID 24788937) is 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione is COc1cc(CCC(=O)CC(=O)c2cccc(Cl)c2C)ccc1O.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
The InChIKey is OVGLFUSTYUZNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-12-15(4-3-5-16(12)20)18(23)11-14(21)8-6-13-7-9-17(22)19(10-13)24-2/h3-5,7,9-10,22H,6,8,11H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione?
1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione has a molecular weight of 346.81 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pentane-1,3-dione is sourced from PubChem (CID 24788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).