4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid

C24H20O7 — CID 91368628

IUPAC4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2cccc(COC(=O)c3ccccc3CO)c2)cc1
InChIInChI=1S/C24H20O7/c25-13-20-5-1-2-7-21(20)24(29)31-15-17-4-3-6-19(12-17)23(28)30-14-16-8-10-18(11-9-16)22(26)27/h1-12,25H,13-15H2,(H,26,27)
InChIKeyWOJWAPUHGAFGBI-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.59
Rot. Bonds8

About 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid

4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid (PubChem CID 91368628) has the molecular formula C24H20O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
PubChem CID91368628
Molecular FormulaC24H20O7
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC Name4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COC(=O)c2cccc(COC(=O)c3ccccc3CO)c2)cc1
InChIInChI=1S/C24H20O7/c25-13-20-5-1-2-7-21(20)24(29)31-15-17-4-3-6-19(12-17)23(28)30-14-16-8-10-18(11-9-16)22(26)27/h1-12,25H,13-15H2,(H,26,27)
InChIKeyWOJWAPUHGAFGBI-UHFFFAOYSA-N
XLogP3.59
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
dibenzyl 4-aminobenzene-1,3-dicarboxylate
CID 166736545
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl benzoate
CID 2345
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 3-tert-butylbenzoate
CID 59132221
4-[[3-(hydroxymethyl)phenyl]methoxymethyl]benzoic acid
CID 146227717
bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,2-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,3-dicarboxylate;bis(5,6,7,8-tetrahydronaphthalen-2-ylmethyl) benzene-1,4-dicarboxylate
CID 158419480
benzyl 3-aminobenzoate;methanol
CID 142867139
(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407
benzyl 3-acetyloxybenzoate
CID 11334719
methyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]benzoate;methyl 3-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate;methyl 4-[2-(2-hydroxyethoxy)ethoxymethyl]benzoate
CID 159680615

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid (CID 91368628) is 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid is O=C(O)c1ccc(COC(=O)c2cccc(COC(=O)c3ccccc3CO)c2)cc1.
What is the InChIKey of 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid?
The InChIKey is WOJWAPUHGAFGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O7/c25-13-20-5-1-2-7-21(20)24(29)31-15-17-4-3-6-19(12-17)23(28)30-14-16-8-10-18(11-9-16)22(26)27/h1-12,25H,13-15H2,(H,26,27).
What are the key properties of 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid?
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid has a molecular weight of 420.42 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 91368628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).