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

C17H18O8 — CID 90814335

IUPAC2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1cc(CC(=O)O)c(-c2ccc(C=O)o2)c(OCOC)c1
InChIInChI=1S/C17H18O8/c1-21-9-23-13-5-11(6-16(19)20)17(15(7-13)24-10-22-2)14-4-3-12(8-18)25-14/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,20)
InChIKeyWVEWYNCOOYOQQC-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.35
Rot. Bonds10

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

2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid (PubChem CID 90814335) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
PubChem CID90814335
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1cc(CC(=O)O)c(-c2ccc(C=O)o2)c(OCOC)c1
InChIInChI=1S/C17H18O8/c1-21-9-23-13-5-11(6-16(19)20)17(15(7-13)24-10-22-2)14-4-3-12(8-18)25-14/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,20)
InChIKeyWVEWYNCOOYOQQC-UHFFFAOYSA-N
XLogP2.35
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-[2-(3-formylphenyl)-3,5-bis(methoxymethoxy)phenyl]acetic acid
CID 91323434
2-[5-(1,3-dioxolan-2-yl)furan-2-yl]-3,5-bis(methoxymethoxy)benzaldehyde
CID 23147566
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-phenylphenyl)phenyl]acetate
CID 23146916
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
methyl (E)-3-[5-[3-bromo-4,6-bis(methoxymethoxy)-2-(2-methoxy-2-oxoethyl)phenyl]furan-2-yl]prop-2-enoate
CID 23147279
1-[2,4,6-tris(methoxymethoxy)phenyl]ethanone
CID 10935461
2-[3-(5-formylfuran-2-yl)-4-hydroxyphenyl]acetic acid
CID 169333038
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-[(E)-3-oxobut-1-enyl]phenyl]phenyl]acetate
CID 23147189
5-[3-fluoro-4-(2-methoxyethoxy)phenyl]furan-2-carbaldehyde
CID 169334200
3-[2,4,6-tris(methoxymethoxy)phenyl]propanal
CID 129220874
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
CID 69024587
methyl 2-[4-(5-formylfuran-2-yl)-2-methoxyphenoxy]acetate
CID 169333225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The IUPAC name of 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid (CID 90814335) is 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid is COCOc1cc(CC(=O)O)c(-c2ccc(C=O)o2)c(OCOC)c1.
What is the InChIKey of 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
The InChIKey is WVEWYNCOOYOQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O8/c1-21-9-23-13-5-11(6-16(19)20)17(15(7-13)24-10-22-2)14-4-3-12(8-18)25-14/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid?
2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid has a molecular weight of 350.32 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-formylfuran-2-yl)-3,5-bis(methoxymethoxy)phenyl]acetic acid is sourced from PubChem (CID 90814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).