5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

C20H16O8-2 — CID 146036920

IUPAC5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3C2C(=O)[O-])ccc1O
InChIInChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+
InChIKeyJTHPLBUVRLOJBB-ZZXKWVIFSA-L
MW384.34 g/mol
LogP0.14
Rot. Bonds6

About 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate

5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate (PubChem CID 146036920) has the molecular formula C20H16O8-2 and a molecular weight of 384.34 g/mol. Its IUPAC name is 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
PubChem CID146036920
Molecular FormulaC20H16O8-2
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
SMILESCOc1cc(C2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3C2C(=O)[O-])ccc1O
InChIInChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+
InChIKeyJTHPLBUVRLOJBB-ZZXKWVIFSA-L
XLogP0.14
TPSA128.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxy-7-[3-[3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]-1-(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 163043519
(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
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 3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 162968509
methyl (E)-3-[(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 92852583
(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
CID 162955070
ethyl 2-(3-acetyloxy-4-hydroxyphenyl)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate
CID 102232162
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
2-methoxy-4-[(2S,3R)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 51136353
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 5281836
4-[3-(hydroxymethyl)-5-[3-(hydroxymethyl)-5-(3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
CID 71439988
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

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?
The IUPAC name of 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate (CID 146036920) is 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate.
What is the SMILES notation for 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?
The canonical SMILES for 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate is COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)[O-])cc3C2C(=O)[O-])ccc1O.
What is the InChIKey of 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?
The InChIKey is JTHPLBUVRLOJBB-ZZXKWVIFSA-L. The full InChI is InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+.
What are the key properties of 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate?
5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate has a molecular weight of 384.34 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-carboxylatoethenyl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 146036920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).