2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid

C21H20O6 — CID 19425610

IUPAC2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C/c1c(C)cccc1C(=O)O)C(=O)OC2
InChIInChI=1S/C21H20O6/c1-11-6-4-8-14(20(23)24)13(11)7-5-9-15-18(22)17-16(10-27-21(17)25)12(2)19(15)26-3/h4-8,22H,9-10H2,1-3H3,(H,23,24)/b7-5+
InChIKeyKUEMWVBIZXTMJE-FNORWQNLSA-N
MW368.39 g/mol
LogP3.64
Rot. Bonds5

About 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid

2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid (PubChem CID 19425610) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
PubChem CID19425610
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C/c1c(C)cccc1C(=O)O)C(=O)OC2
InChIInChI=1S/C21H20O6/c1-11-6-4-8-14(20(23)24)13(11)7-5-9-15-18(22)17-16(10-27-21(17)25)12(2)19(15)26-3/h4-8,22H,9-10H2,1-3H3,(H,23,24)/b7-5+
InChIKeyKUEMWVBIZXTMJE-FNORWQNLSA-N
XLogP3.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The IUPAC name of 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid (CID 19425610) is 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid is COc1c(C)c2c(c(O)c1C/C=C/c1c(C)cccc1C(=O)O)C(=O)OC2.
What is the InChIKey of 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The InChIKey is KUEMWVBIZXTMJE-FNORWQNLSA-N. The full InChI is InChI=1S/C21H20O6/c1-11-6-4-8-14(20(23)24)13(11)7-5-9-15-18(22)17-16(10-27-21(17)25)12(2)19(15)26-3/h4-8,22H,9-10H2,1-3H3,(H,23,24)/b7-5+.
What are the key properties of 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 19425610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).