4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid

C29H24O8 — CID 57288244

IUPAC4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid
SMILESCOc1ccc(C2(O)OC(=O)C=C2C(C2=COCO2)(c2ccc(C)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H24O8/c1-18-3-7-20(8-4-18)28(25-16-35-17-36-25,21-9-5-19(6-10-21)27(31)32)24-15-26(30)37-29(24,33)22-11-13-23(34-2)14-12-22/h3-16,33H,17H2,1-2H3,(H,31,32)
InChIKeyHHNBAMWWCFTCQM-UHFFFAOYSA-N
MW500.50 g/mol
LogP4.16
Rot. Bonds7

About 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid

4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid (PubChem CID 57288244) has the molecular formula C29H24O8 and a molecular weight of 500.50 g/mol. Its IUPAC name is 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid
PubChem CID57288244
Molecular FormulaC29H24O8
Molecular Weight500.50 g/mol
Exact Mass500.15
IUPAC Name4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid
SMILESCOc1ccc(C2(O)OC(=O)C=C2C(C2=COCO2)(c2ccc(C)cc2)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C29H24O8/c1-18-3-7-20(8-4-18)28(25-16-35-17-36-25,21-9-5-19(6-10-21)27(31)32)24-15-26(30)37-29(24,33)22-11-13-23(34-2)14-12-22/h3-16,33H,17H2,1-2H3,(H,31,32)
InChIKeyHHNBAMWWCFTCQM-UHFFFAOYSA-N
XLogP4.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid with MolForge

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Related Compounds

2-[5-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]-2,3-dimethoxyphenoxy]acetic acid
CID 57092708
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
CID 19363006
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
1,3-dioxol-4-yl-(4-methoxyphenyl)methanone
CID 141140452
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
3-(1,3-dioxol-4-yl)-4-(2-ethylbutyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 67709375
4-(cyclohexylmethyl)-5-hydroxy-5-(4-methylphenyl)furan-2-one
CID 54370153
(2,5-dioxopyrrolidin-1-yl) 4-[hydroxy-(4-methoxyphenyl)-(4-methylphenyl)methyl]benzoate
CID 19967587
bis(4-tritylbenzoic acid);1,4-xylene
CID 139197830

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid?
The IUPAC name of 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid (CID 57288244) is 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid?
The canonical SMILES for 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid is COc1ccc(C2(O)OC(=O)C=C2C(C2=COCO2)(c2ccc(C)cc2)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid?
The InChIKey is HHNBAMWWCFTCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O8/c1-18-3-7-20(8-4-18)28(25-16-35-17-36-25,21-9-5-19(6-10-21)27(31)32)24-15-26(30)37-29(24,33)22-11-13-23(34-2)14-12-22/h3-16,33H,17H2,1-2H3,(H,31,32).
What are the key properties of 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid?
4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid has a molecular weight of 500.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxol-4-yl-[2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]-(4-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 57288244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).