1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione

C19H17ClO4 — CID 68818978

IUPAC1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)CC(=O)c2ccc(Cl)c(C)c2)ccc1O
InChIInChI=1S/C19H17ClO4/c1-12-9-14(5-7-16(12)20)18(23)11-15(21)6-3-13-4-8-17(22)19(10-13)24-2/h3-10,22H,11H2,1-2H3
InChIKeyRFYMMRZOHSKQLP-UHFFFAOYSA-N
MW344.79 g/mol
LogP4.22
Rot. Bonds6

About 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione

1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 68818978) has the molecular formula C19H17ClO4 and a molecular weight of 344.79 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID68818978
Molecular FormulaC19H17ClO4
Molecular Weight344.79 g/mol
Exact Mass344.08
IUPAC Name1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(C=CC(=O)CC(=O)c2ccc(Cl)c(C)c2)ccc1O
InChIInChI=1S/C19H17ClO4/c1-12-9-14(5-7-16(12)20)18(23)11-15(21)6-3-13-4-8-17(22)19(10-13)24-2/h3-10,22H,11H2,1-2H3
InChIKeyRFYMMRZOHSKQLP-UHFFFAOYSA-N
XLogP4.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-(4-iodophenyl)pent-4-ene-1,3-dione
CID 68815465
(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-2-ylpent-4-ene-1,3-dione
CID 68817789
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 24789062
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(1E,6E)-1-[4-(dimethylamino)-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551288
1-(2,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550268

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione (CID 68818978) is 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione is COc1cc(C=CC(=O)CC(=O)c2ccc(Cl)c(C)c2)ccc1O.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is RFYMMRZOHSKQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO4/c1-12-9-14(5-7-16(12)20)18(23)11-15(21)6-3-13-4-8-17(22)19(10-13)24-2/h3-10,22H,11H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 344.79 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 68818978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).