1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

C19H19ClO4 — CID 50889220

IUPAC1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCCCOc1ccc(Cl)cc1C(=O)CC(=O)c1cc(C)ccc1O
InChIInChI=1S/C19H19ClO4/c1-3-8-24-19-7-5-13(20)10-15(19)18(23)11-17(22)14-9-12(2)4-6-16(14)21/h4-7,9-10,21H,3,8,11H2,1-2H3
InChIKeyRDKFMXZGJNYMER-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.60
Rot. Bonds7

About 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione

1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (PubChem CID 50889220) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
PubChem CID50889220
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
SMILESCCCOc1ccc(Cl)cc1C(=O)CC(=O)c1cc(C)ccc1O
InChIInChI=1S/C19H19ClO4/c1-3-8-24-19-7-5-13(20)10-15(19)18(23)11-17(22)14-9-12(2)4-6-16(14)21/h4-7,9-10,21H,3,8,11H2,1-2H3
InChIKeyRDKFMXZGJNYMER-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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

3-chloro-1-(5-methyl-2-propoxyphenyl)propan-1-one
CID 82051946
1-(5-bromo-2-ethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione
CID 50889226
5-chloro-2-propoxybenzoyl chloride
CID 12863236
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771242
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
5-chloro-N'-[2-(2,5-dimethylphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 55376169
2-butoxy-5-chlorobenzohydrazide
CID 54795706
3-[2-(5-methyl-2-propoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 54557296
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
(NE)-N-[1-(5-chloro-2-propoxyphenyl)ethylidene]hydroxylamine
CID 82081262
5-methyl-2-(2-propoxyphenoxy)benzoic acid
CID 62514617

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione (CID 50889220) is 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is CCCOc1ccc(Cl)cc1C(=O)CC(=O)c1cc(C)ccc1O.
What is the InChIKey of 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
The InChIKey is RDKFMXZGJNYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-3-8-24-19-7-5-13(20)10-15(19)18(23)11-17(22)14-9-12(2)4-6-16(14)21/h4-7,9-10,21H,3,8,11H2,1-2H3.
What are the key properties of 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione?
1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione has a molecular weight of 346.81 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propoxyphenyl)-3-(2-hydroxy-5-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 50889220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).