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

C23H22O7 — CID 54522921

IUPAC2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=Cc1c(C)cccc1C(=O)O)C(=O)OC2
InChIInChI=1S/C23H22O7/c1-12-7-5-9-16(22(25)26)15(12)8-6-10-17-20(28-4)13(2)18-11-29-23(27)19(18)21(17)30-14(3)24/h5-9H,10-11H2,1-4H3,(H,25,26)
InChIKeyYRCLZSNVOYBQHI-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.86
Rot. Bonds6

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

2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid (PubChem CID 54522921) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
PubChem CID54522921
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
SMILESCOc1c(C)c2c(c(OC(C)=O)c1CC=Cc1c(C)cccc1C(=O)O)C(=O)OC2
InChIInChI=1S/C23H22O7/c1-12-7-5-9-16(22(25)26)15(12)8-6-10-17-20(28-4)13(2)18-11-29-23(27)19(18)21(17)30-14(3)24/h5-9H,10-11H2,1-4H3,(H,25,26)
InChIKeyYRCLZSNVOYBQHI-UHFFFAOYSA-N
XLogP3.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The IUPAC name of 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid (CID 54522921) is 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid is COc1c(C)c2c(c(OC(C)=O)c1CC=Cc1c(C)cccc1C(=O)O)C(=O)OC2.
What is the InChIKey of 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
The InChIKey is YRCLZSNVOYBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-12-7-5-9-16(22(25)26)15(12)8-6-10-17-20(28-4)13(2)18-11-29-23(27)19(18)21(17)30-14(3)24/h5-9H,10-11H2,1-4H3,(H,25,26).
What are the key properties of 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid?
2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid has a molecular weight of 410.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid is sourced from PubChem (CID 54522921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).