3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid

C21H20O6 — CID 91246262

IUPAC3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2c(O)cc(O)cc2COCc2ccccc2)o1
InChIInChI=1S/C21H20O6/c22-16-10-15(13-26-12-14-4-2-1-3-5-14)21(18(23)11-16)19-8-6-17(27-19)7-9-20(24)25/h1-6,8,10-11,22-23H,7,9,12-13H2,(H,24,25)
InChIKeyPFYCVMFBPJNVFI-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.09
Rot. Bonds8

About 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid

3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid (PubChem CID 91246262) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid
PubChem CID91246262
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2c(O)cc(O)cc2COCc2ccccc2)o1
InChIInChI=1S/C21H20O6/c22-16-10-15(13-26-12-14-4-2-1-3-5-14)21(18(23)11-16)19-8-6-17(27-19)7-9-20(24)25/h1-6,8,10-11,22-23H,7,9,12-13H2,(H,24,25)
InChIKeyPFYCVMFBPJNVFI-UHFFFAOYSA-N
XLogP4.09
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,5-dihydroxy-2-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
CID 23147238
2-(phenylmethoxymethyl)-5-[5-(phenylmethoxymethyl)furan-2-yl]furan
CID 102127806
2-[2-bromo-3,5-dihydroxy-6-[5-(3-oxobutyl)furan-2-yl]phenyl]acetic acid
CID 91531991
2-(2-benzyl-4,6-dihydroxyphenyl)-6-methylpyran-4-one
CID 102423081
3-[5-(4-bromophenyl)furan-2-yl]propanoic acid
CID 3244890
acetic acid;phenylmethoxymethylbenzene
CID 175214238
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-(5-sulfanylfuran-2-yl)propanoic acid
CID 119087453
1-phenyl-4-phenylmethoxybutan-2-one
CID 134894703
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
5-(phenylmethoxymethyl)furan-2-carbaldehyde
CID 4739192

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid (CID 91246262) is 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2c(O)cc(O)cc2COCc2ccccc2)o1.
What is the InChIKey of 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid?
The InChIKey is PFYCVMFBPJNVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c22-16-10-15(13-26-12-14-4-2-1-3-5-14)21(18(23)11-16)19-8-6-17(27-19)7-9-20(24)25/h1-6,8,10-11,22-23H,7,9,12-13H2,(H,24,25).
What are the key properties of 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid?
3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid has a molecular weight of 368.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,4-dihydroxy-6-(phenylmethoxymethyl)phenyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 91246262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).