2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid

C15H16O6 — CID 10085700

IUPAC2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid
SMILESCOc1cc(Cc2occc2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H16O6/c1-18-12-7-9(8-13(19-2)14(12)20-3)6-11-10(15(16)17)4-5-21-11/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyNNOMXQZQQIQYNU-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.59
Rot. Bonds6

About 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid

2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid (PubChem CID 10085700) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid
PubChem CID10085700
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid
SMILESCOc1cc(Cc2occc2C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H16O6/c1-18-12-7-9(8-13(19-2)14(12)20-3)6-11-10(15(16)17)4-5-21-11/h4-5,7-8H,6H2,1-3H3,(H,16,17)
InChIKeyNNOMXQZQQIQYNU-UHFFFAOYSA-N
XLogP2.59
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,5-dibromo-4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 79416307
2-[(5-bromo-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 103247626
2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43419459
2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
2-(phenylmethoxymethyl)furan-3-carboxylic acid
CID 43477489
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
2-methyl-4-[(3,4,5-trimethoxyphenyl)methoxymethyl]benzoic acid
CID 70358433
5-(4-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]furan-2-carboxylic acid
CID 151052799
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
2-ethyl-5-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]furan-3-carboxylic acid
CID 120820753
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid (CID 10085700) is 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid is COc1cc(Cc2occc2C(=O)O)cc(OC)c1OC.
What is the InChIKey of 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid?
The InChIKey is NNOMXQZQQIQYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O6/c1-18-12-7-9(8-13(19-2)14(12)20-3)6-11-10(15(16)17)4-5-21-11/h4-5,7-8H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid?
2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,5-trimethoxyphenyl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 10085700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).