3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid

C16H14O6 — CID 23092980

IUPAC3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(Oc2ccc(C=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C16H14O6/c1-20-10-21-14-6-12(16(18)19)7-15(8-14)22-13-4-2-11(9-17)3-5-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyUKXUFUGPKGRXNF-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.97
Rot. Bonds7

About 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid

3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid (PubChem CID 23092980) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid.

Molecular Properties

Compound Name3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
PubChem CID23092980
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid
SMILESCOCOc1cc(Oc2ccc(C=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C16H14O6/c1-20-10-21-14-6-12(16(18)19)7-15(8-14)22-13-4-2-11(9-17)3-5-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyUKXUFUGPKGRXNF-UHFFFAOYSA-N
XLogP2.97
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(methoxymethoxy)-5-(trifluoromethoxy)benzoic acid
CID 164895616
4-formylbenzoic acid;methoxymethane
CID 145138975
4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde
CID 18512274
3-(4-fluorophenoxy)-5-(2-methylpropoxy)benzoic acid
CID 66970051
4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]benzaldehyde
CID 86235408
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
1,3-bis(methoxymethoxy)-5-[(E)-2-[4-(methoxymethoxy)phenyl]ethenyl]benzene
CID 71496849
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
3-methoxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59649435
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
4-[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenoxy]benzaldehyde
CID 87106577
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid?
The IUPAC name of 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid (CID 23092980) is 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid.
What is the SMILES notation for 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid?
The canonical SMILES for 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid is COCOc1cc(Oc2ccc(C=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid?
The InChIKey is UKXUFUGPKGRXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-20-10-21-14-6-12(16(18)19)7-15(8-14)22-13-4-2-11(9-17)3-5-13/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid?
3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylphenoxy)-5-(methoxymethoxy)benzoic acid is sourced from PubChem (CID 23092980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).