(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C18H16O4 — CID 162662253

IUPAC(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESC[C@H]1c2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C18H16O4/c1-11-15-10-12(3-9-17(20)21)2-8-16(15)22-18(11)13-4-6-14(19)7-5-13/h2-11,18-19H,1H3,(H,20,21)/b9-3+/t11-,18-/m0/s1
InChIKeySJGWHUYZGDHIFP-JCCKYLQVSA-N
MW296.32 g/mol
LogP3.73
Rot. Bonds3

About (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 162662253) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID162662253
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESC[C@H]1c2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C18H16O4/c1-11-15-10-12(3-9-17(20)21)2-8-16(15)22-18(11)13-4-6-14(19)7-5-13/h2-11,18-19H,1H3,(H,20,21)/b9-3+/t11-,18-/m0/s1
InChIKeySJGWHUYZGDHIFP-JCCKYLQVSA-N
XLogP3.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 162662253) is (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is C[C@H]1c2cc(/C=C/C(=O)O)ccc2O[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is SJGWHUYZGDHIFP-JCCKYLQVSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-15-10-12(3-9-17(20)21)2-8-16(15)22-18(11)13-4-6-14(19)7-5-13/h2-11,18-19H,1H3,(H,20,21)/b9-3+/t11-,18-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-2-(4-hydroxyphenyl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 162662253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).