(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C19H16O8 — CID 130454761

IUPAC(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOC(=O)C1c2cc(/C=C/C(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C19H16O8/c1-26-19(25)16-11-6-9(2-5-15(23)24)7-14(22)18(11)27-17(16)10-3-4-12(20)13(21)8-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b5-2+
InChIKeyPNQCFYNPRUNUKY-GORDUTHDSA-N
MW372.33 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 130454761) has the molecular formula C19H16O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID130454761
Molecular FormulaC19H16O8
Molecular Weight372.33 g/mol
Exact Mass372.08
IUPAC Name(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOC(=O)C1c2cc(/C=C/C(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C19H16O8/c1-26-19(25)16-11-6-9(2-5-15(23)24)7-14(22)18(11)27-17(16)10-3-4-12(20)13(21)8-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b5-2+
InChIKeyPNQCFYNPRUNUKY-GORDUTHDSA-N
XLogP2.29
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
propan-2-yl (2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 162643581
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]but-2-enoic acid
CID 91298298
(E)-3-[(2S,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 11336869
(E)-3-[(2S,3S)-3-ethoxycarbonyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 101003422
methyl (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10550456
(2R,3R)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[(4-methylphenyl)methyl]-5-[(E)-3-[(4-methylphenyl)methylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 134133277
3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 162842175
methyl (2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 101193539
methyl (2R,3R)-2-[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxyphenyl]-7-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24962247
5-[(E)-2-carboxyethenyl]-2-[3-carboxy-7-methoxy-2-(3-methoxy-4-sulfophenyl)-2,3-dihydro-1-benzofuran-5-yl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 45137068
5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146036920

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 130454761) is (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is COC(=O)C1c2cc(/C=C/C(=O)O)cc(O)c2OC1c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is PNQCFYNPRUNUKY-GORDUTHDSA-N. The full InChI is InChI=1S/C19H16O8/c1-26-19(25)16-11-6-9(2-5-15(23)24)7-14(22)18(11)27-17(16)10-3-4-12(20)13(21)8-10/h2-8,16-17,20-22H,1H3,(H,23,24)/b5-2+.
What are the key properties of (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 372.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 130454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).