2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid

C19H20O7 — CID 91323434

IUPAC2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1cc(CC(=O)O)c(-c2cccc(C=O)c2)c(OCOC)c1
InChIInChI=1S/C19H20O7/c1-23-11-25-16-7-15(8-18(21)22)19(17(9-16)26-12-24-2)14-5-3-4-13(6-14)10-20/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,22)
InChIKeyPKMSIUUMCRCLQF-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.76
Rot. Bonds10

About 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid

2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid (PubChem CID 91323434) has the molecular formula C19H20O7 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
PubChem CID91323434
Molecular FormulaC19H20O7
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Name2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1cc(CC(=O)O)c(-c2cccc(C=O)c2)c(OCOC)c1
InChIInChI=1S/C19H20O7/c1-23-11-25-16-7-15(8-18(21)22)19(17(9-16)26-12-24-2)14-5-3-4-13(6-14)10-20/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,22)
InChIKeyPKMSIUUMCRCLQF-UHFFFAOYSA-N
XLogP2.76
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
CID 23147189
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-phenylphenyl)phenyl]acetate
CID 23146916
2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 90814335
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
CID 69024587
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
2-[3,5-bis(methoxymethoxy)-2-phenylphenyl]butanoic acid
CID 23147060
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(methoxymethoxy)phenyl]phenyl]butanoate
CID 23147556
3,4-bis(methoxymethoxy)benzaldehyde
CID 11746314
[5-acetyloxy-2-(3-formylphenyl)-3-methylphenyl]methyl acetate
CID 59342569
3-[2,6-diethyl-4-(3-methylsulfonylpropoxy)phenyl]benzaldehyde
CID 59342563
3-(2,6-diethyl-4-hydroxyphenyl)benzaldehyde
CID 59342610
3-[4-methoxy-2-(methoxymethyl)phenyl]benzaldehyde
CID 172651683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid (CID 91323434) is 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid is COCOc1cc(CC(=O)O)c(-c2cccc(C=O)c2)c(OCOC)c1.
What is the InChIKey of 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The InChIKey is PKMSIUUMCRCLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O7/c1-23-11-25-16-7-15(8-18(21)22)19(17(9-16)26-12-24-2)14-5-3-4-13(6-14)10-20/h3-7,9-10H,8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid has a molecular weight of 360.36 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid is sourced from PubChem (CID 91323434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).