4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid

C19H18O6 — CID 20599428

IUPAC4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid
SMILESCc1ccc(COc2ccc(OC(=O)CCC(=O)O)c(C=O)c2)cc1
InChIInChI=1S/C19H18O6/c1-13-2-4-14(5-3-13)12-24-16-6-7-17(15(10-16)11-20)25-19(23)9-8-18(21)22/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyYGVMUMFYJMZXEI-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.16
Rot. Bonds8

About 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid

4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid (PubChem CID 20599428) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid
PubChem CID20599428
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid
SMILESCc1ccc(COc2ccc(OC(=O)CCC(=O)O)c(C=O)c2)cc1
InChIInChI=1S/C19H18O6/c1-13-2-4-14(5-3-13)12-24-16-6-7-17(15(10-16)11-20)25-19(23)9-8-18(21)22/h2-7,10-11H,8-9,12H2,1H3,(H,21,22)
InChIKeyYGVMUMFYJMZXEI-UHFFFAOYSA-N
XLogP3.16
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-carboxypropanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 59104729
4-[[4-(4,4-dihydroxybutanoyloxy)-3-formylphenoxy]methyl]benzoic acid
CID 20599431
5-chloro-2-[(4-methylphenyl)methoxy]benzaldehyde
CID 892242
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-[(4-methylphenyl)methoxy]benzaldehyde
CID 693304
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
5-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzaldehyde
CID 63529851
[4-[3-[3-formyl-4-[3-[4-(4-propylbenzoyl)oxyphenyl]propanoyloxy]phenoxy]-3-oxopropyl]phenyl] 4-propylbenzoate
CID 134597392
bis(4-methylphenyl) butanedioate
CID 14740597
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
3-(4-ethoxy-3-formylphenyl)propanoic acid
CID 138986606

Frequently Asked Questions

What is the IUPAC name of 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid (CID 20599428) is 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid is Cc1ccc(COc2ccc(OC(=O)CCC(=O)O)c(C=O)c2)cc1.
What is the InChIKey of 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid?
The InChIKey is YGVMUMFYJMZXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-13-2-4-14(5-3-13)12-24-16-6-7-17(15(10-16)11-20)25-19(23)9-8-18(21)22/h2-7,10-11H,8-9,12H2,1H3,(H,21,22).
What are the key properties of 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid?
4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-formyl-4-[(4-methylphenyl)methoxy]phenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 20599428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).