4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid

C19H16O8 — CID 59104729

IUPAC4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C19H16O8/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/h1-6,9-10H,7-8,11H2,(H,21,22)(H,24,25)
InChIKeyVDKSANUNTISCCQ-UHFFFAOYSA-N
MW372.33 g/mol
LogP2.55
Rot. Bonds9

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

4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid (PubChem CID 59104729) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
PubChem CID59104729
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
SMILESO=Cc1cc(OCc2ccc(C(=O)O)cc2)ccc1OC(=O)CCC(=O)O
InChIInChI=1S/C19H16O8/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/h1-6,9-10H,7-8,11H2,(H,21,22)(H,24,25)
InChIKeyVDKSANUNTISCCQ-UHFFFAOYSA-N
XLogP2.55
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 20599431
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-carboxypropanoyloxy)benzoic acid
CID 71361124
4-[[3-[(4-carboxyphenyl)methoxy]-5-[(4-formyloxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 58868231
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
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
4-[[3-[[3-[[4-bis[4-[[3,5-bis[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]phosphanylphenoxy]methyl]-5-[[3,5-bis[(4-carboxyphenyl)methoxy]phenyl]methoxy]phenoxy]methyl]-5-[(4-carboxyphenyl)methoxy]phenoxy]methyl]benzoic acid
CID 102588787

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid (CID 59104729) is 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropanoyloxy)-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-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
The InChIKey is VDKSANUNTISCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O8/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/h1-6,9-10H,7-8,11H2,(H,21,22)(H,24,25).
What are the key properties of 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid?
4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid has a molecular weight of 372.33 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid is sourced from PubChem (CID 59104729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).