(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid

C20H18O6 — CID 122687374

IUPAC(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(-c2cc3cc(/C=C(\C)C(=O)O)cc(O)c3o2)cc1OC
InChIInChI=1S/C20H18O6/c1-11(20(22)23)6-12-7-14-10-17(26-19(14)15(21)8-12)13-4-5-16(24-2)18(9-13)25-3/h4-10,21H,1-3H3,(H,22,23)/b11-6+
InChIKeyZGFDTGOHNNZSOG-IZZDOVSWSA-N
MW354.36 g/mol
LogP4.31
Rot. Bonds5

About (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid

(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid (PubChem CID 122687374) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
PubChem CID122687374
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid
SMILESCOc1ccc(-c2cc3cc(/C=C(\C)C(=O)O)cc(O)c3o2)cc1OC
InChIInChI=1S/C20H18O6/c1-11(20(22)23)6-12-7-14-10-17(26-19(14)15(21)8-12)13-4-5-16(24-2)18(9-13)25-3/h4-10,21H,1-3H3,(H,22,23)/b11-6+
InChIKeyZGFDTGOHNNZSOG-IZZDOVSWSA-N
XLogP4.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-hydroxy-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873128
2-(3,4-dimethoxyphenyl)-5,7,8-trihydroxychromen-4-one
CID 71403910
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
4-(7-methoxy-5-prop-1-enyl-1-benzofuran-2-yl)phenol
CID 162961364
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470
3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propyl 2-chloroacetate
CID 53320585
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
5-[5-(3,4-dimethoxyphenyl)-3-methylfuran-2-yl]-2-methoxyphenol
CID 143935869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid (CID 122687374) is (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid is COc1ccc(-c2cc3cc(/C=C(\C)C(=O)O)cc(O)c3o2)cc1OC.
What is the InChIKey of (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
The InChIKey is ZGFDTGOHNNZSOG-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H18O6/c1-11(20(22)23)6-12-7-14-10-17(26-19(14)15(21)8-12)13-4-5-16(24-2)18(9-13)25-3/h4-10,21H,1-3H3,(H,22,23)/b11-6+.
What are the key properties of (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid?
(E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid has a molecular weight of 354.36 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4-dimethoxyphenyl)-7-hydroxy-1-benzofuran-5-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 122687374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).