4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid

C19H18O8 — CID 20599431

IUPAC4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1OC(=O)CCC(O)O
InChIInChI=1S/C19H18O8/c20-10-14-9-15(5-6-16(14)27-18(23)8-7-17(21)22)26-11-12-1-3-13(4-2-12)19(24)25/h1-6,9-10,17,21-22H,7-8,11H2,(H,24,25)
InChIKeyQWKSPQKZTSWKTF-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.77
Rot. Bonds9

About 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid

4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid (PubChem CID 20599431) has the molecular formula C19H18O8 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
PubChem CID20599431
Molecular FormulaC19H18O8
Molecular Weight374.35 g/mol
Exact Mass374.10
IUPAC Name4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1OC(=O)CCC(O)O
InChIInChI=1S/C19H18O8/c20-10-14-9-15(5-6-16(14)27-18(23)8-7-17(21)22)26-11-12-1-3-13(4-2-12)19(24)25/h1-6,9-10,17,21-22H,7-8,11H2,(H,24,25)
InChIKeyQWKSPQKZTSWKTF-UHFFFAOYSA-N
XLogP1.77
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 59104729
4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid
CID 20599428
4-[(4-formyl-3-hydroxyphenoxy)methyl]benzoic acid;yttrium
CID 18723919
4-[[4-[[4-[(4-carboxyphenyl)methoxy]-3-formylphenyl]methyl]-2-formylphenoxy]methyl]benzoic acid
CID 59154492
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
CID 134597392
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
4-[[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzoic acid
CID 107719952
4-phenylmethoxybenzoic acid
CID 68896574
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid (CID 20599431) is 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid is O=Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1OC(=O)CCC(O)O.
What is the InChIKey of 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The InChIKey is QWKSPQKZTSWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O8/c20-10-14-9-15(5-6-16(14)27-18(23)8-7-17(21)22)26-11-12-1-3-13(4-2-12)19(24)25/h1-6,9-10,17,21-22H,7-8,11H2,(H,24,25).
What are the key properties of 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 1.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 20599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).