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

C18H16O6 — CID 143676818

IUPAC(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1cc(C2Cc3cc(/C=C/C(=O)O)cc(O)c3O2)ccc1O
InChIInChI=1S/C18H16O6/c1-23-16-8-11(3-4-13(16)19)15-9-12-6-10(2-5-17(21)22)7-14(20)18(12)24-15/h2-8,15,19-20H,9H2,1H3,(H,21,22)/b5-2+
InChIKeyNWSLJZMXOMXFKW-GORDUTHDSA-N
MW328.32 g/mol
LogP2.88
Rot. Bonds4

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

(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 143676818) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID143676818
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCOc1cc(C2Cc3cc(/C=C/C(=O)O)cc(O)c3O2)ccc1O
InChIInChI=1S/C18H16O6/c1-23-16-8-11(3-4-13(16)19)15-9-12-6-10(2-5-17(21)22)7-14(20)18(12)24-15/h2-8,15,19-20H,9H2,1H3,(H,21,22)/b5-2+
InChIKeyNWSLJZMXOMXFKW-GORDUTHDSA-N
XLogP2.88
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-methoxy-4-(7-methoxy-2,3-dihydro-1-benzofuran-2-yl)phenol
CID 86220883
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
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
4-[6-[(E)-3-hydroxyprop-1-enyl]-8-methoxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
CID 56832872
(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
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methyl-2,3-dihydrochromen-4-one
CID 141392806
(2S)-5-[(E)-2-carboxyethenyl]-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzofuran-3a-carboxylic acid
CID 24961886
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(E)-1-[(2S,3S)-3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-3-phenylprop-2-en-1-one
CID 101472268
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761
(E)-3-(3,5-dihydroxy-4-methoxyphenyl)prop-2-enoic acid
CID 101152481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 143676818) is (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is COc1cc(C2Cc3cc(/C=C/C(=O)O)cc(O)c3O2)ccc1O.
What is the InChIKey of (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is NWSLJZMXOMXFKW-GORDUTHDSA-N. The full InChI is InChI=1S/C18H16O6/c1-23-16-8-11(3-4-13(16)19)15-9-12-6-10(2-5-17(21)22)7-14(20)18(12)24-15/h2-8,15,19-20H,9H2,1H3,(H,21,22)/b5-2+.
What are the key properties of (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 143676818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).