(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione

C18H15ClO4 — CID 24789062

IUPAC(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccccc2Cl)ccc1O
InChIInChI=1S/C18H15ClO4/c1-23-18-10-12(7-9-16(18)21)6-8-13(20)11-17(22)14-4-2-3-5-15(14)19/h2-10,21H,11H2,1H3/b8-6+
InChIKeyAKBFYXDOGANTDO-SOFGYWHQSA-N
MW330.77 g/mol
LogP3.91
Rot. Bonds6

About (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione

(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione (PubChem CID 24789062) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione.

Molecular Properties

Compound Name(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
PubChem CID24789062
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
SMILESCOc1cc(/C=C/C(=O)CC(=O)c2ccccc2Cl)ccc1O
InChIInChI=1S/C18H15ClO4/c1-23-18-10-12(7-9-16(18)21)6-8-13(20)11-17(22)14-4-2-3-5-15(14)19/h2-10,21H,11H2,1H3/b8-6+
InChIKeyAKBFYXDOGANTDO-SOFGYWHQSA-N
XLogP3.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.91
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

(E)-5-(4-hydroxy-3-methoxyphenyl)-1-naphthalen-1-ylpent-4-ene-1,3-dione
CID 68815768
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1-(3,4-dichlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68552527
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
(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
acetyl 2-hydroxybenzoate;1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 173061897
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;1-chloroanthracene
CID 174609796
CID 174827534
CID 174827534
1-(4-chloro-3-methylphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione
CID 68818978

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The IUPAC name of (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione (CID 24789062) is (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione.
What is the SMILES notation for (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The canonical SMILES for (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione is COc1cc(/C=C/C(=O)CC(=O)c2ccccc2Cl)ccc1O.
What is the InChIKey of (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
The InChIKey is AKBFYXDOGANTDO-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-23-18-10-12(7-9-16(18)21)6-8-13(20)11-17(22)14-4-2-3-5-15(14)19/h2-10,21H,11H2,1H3/b8-6+.
What are the key properties of (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione?
(E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione has a molecular weight of 330.77 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-chlorophenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-4-ene-1,3-dione is sourced from PubChem (CID 24789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).