1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione

C31H28O6 — CID 23093450

IUPAC1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione
SMILESCOc1cccc(CC(=O)CC(=O)Cc2cccc(OC)c2-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C31H28O6/c1-36-28-7-3-5-22(30(28)20-9-13-24(32)14-10-20)17-26(34)19-27(35)18-23-6-4-8-29(37-2)31(23)21-11-15-25(33)16-12-21/h3-16,32-33H,17-19H2,1-2H3
InChIKeyFGWGQZIISXMVKS-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.76
Rot. Bonds10

About 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione

1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione (PubChem CID 23093450) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione.

Molecular Properties

Compound Name1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione
PubChem CID23093450
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione
SMILESCOc1cccc(CC(=O)CC(=O)Cc2cccc(OC)c2-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C31H28O6/c1-36-28-7-3-5-22(30(28)20-9-13-24(32)14-10-20)17-26(34)19-27(35)18-23-6-4-8-29(37-2)31(23)21-11-15-25(33)16-12-21/h3-16,32-33H,17-19H2,1-2H3
InChIKeyFGWGQZIISXMVKS-UHFFFAOYSA-N
XLogP5.76
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methoxy-2-(4-methylphenyl)phenyl]acetic acid
CID 69228512
methyl 2-[2-(4-chlorophenyl)-3-methoxyphenyl]acetate
CID 12732376
1-[3-methoxy-2-(4-methoxyphenyl)phenyl]hexan-3-one
CID 68749359
4-(2,6-diethylphenyl)phenol
CID 21281287
1-[3-methoxy-2-(2-methoxyphenyl)phenyl]propan-2-one
CID 56654613
2-(3-methoxy-2-phenylphenyl)acetaldehyde
CID 88653150
2-(2-methoxyphenyl)-N'-methylacetohydrazide
CID 116846272
(2-methoxyphenyl)methyl 4-hydroxybenzoate
CID 7777293
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 2644716
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2,3-dihydroxy-N'-(2-hydroxy-3-methoxybenzoyl)benzohydrazide
CID 24773714

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione?
The IUPAC name of 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione (CID 23093450) is 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione.
What is the SMILES notation for 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione?
The canonical SMILES for 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione is COc1cccc(CC(=O)CC(=O)Cc2cccc(OC)c2-c2ccc(O)cc2)c1-c1ccc(O)cc1.
What is the InChIKey of 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione?
The InChIKey is FGWGQZIISXMVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-36-28-7-3-5-22(30(28)20-9-13-24(32)14-10-20)17-26(34)19-27(35)18-23-6-4-8-29(37-2)31(23)21-11-15-25(33)16-12-21/h3-16,32-33H,17-19H2,1-2H3.
What are the key properties of 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione?
1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione has a molecular weight of 496.56 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[2-(4-hydroxyphenyl)-3-methoxyphenyl]pentane-2,4-dione is sourced from PubChem (CID 23093450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).