2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid

C18H18O5 — CID 90000428

IUPAC2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid
SMILESCCC1(c2ccc(OC)cc2)Cc2c(ccc(O)c2C(=O)O)O1
InChIInChI=1S/C18H18O5/c1-3-18(11-4-6-12(22-2)7-5-11)10-13-15(23-18)9-8-14(19)16(13)17(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyNDPPKZGITKFWGA-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.34
Rot. Bonds4

About 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid

2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid (PubChem CID 90000428) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid
PubChem CID90000428
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid
SMILESCCC1(c2ccc(OC)cc2)Cc2c(ccc(O)c2C(=O)O)O1
InChIInChI=1S/C18H18O5/c1-3-18(11-4-6-12(22-2)7-5-11)10-13-15(23-18)9-8-14(19)16(13)17(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21)
InChIKeyNDPPKZGITKFWGA-UHFFFAOYSA-N
XLogP3.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
2-ethyl-2-hydroxy-1-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 68674747
methyl 3-ethyl-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 66437616
(6S)-6-(bromomethyl)-6-(4-methoxyphenyl)oxan-2-one
CID 102342730
ethyl acetate;4-methoxybenzoic acid
CID 158342660
(1S)-2,2-bis(4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 129362220
5,5-bis(4-methoxyphenyl)-2-propyl-4H-1,3-oxazole
CID 141059352
2,6-dihydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid;zinc
CID 67821709
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2-ethyl-6-methoxy-2-methyl-3H-chromen-4-one
CID 114673827

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid (CID 90000428) is 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid is CCC1(c2ccc(OC)cc2)Cc2c(ccc(O)c2C(=O)O)O1.
What is the InChIKey of 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid?
The InChIKey is NDPPKZGITKFWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-3-18(11-4-6-12(22-2)7-5-11)10-13-15(23-18)9-8-14(19)16(13)17(20)21/h4-9,19H,3,10H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid?
2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-hydroxy-2-(4-methoxyphenyl)-3H-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 90000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).