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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Related Compounds

2-[(E)-3-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)prop-1-enyl]-3-methylbenzoic acid
CID 19425610
[5-[3-[2-(dimethylcarbamoyl)-3-methylphenyl]prop-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl] acetate
CID 54493502
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
3-methyl-2-[(E)-3-[7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-2-benzofuran-5-yl]prop-1-enyl]benzoate
CID 19425496
2-[(E)-3-[6-hydroxy-7-methyl-4-(4-methylphenyl)sulfonyloxy-3-oxo-1H-2-benzofuran-5-yl]prop-1-enyl]-3-methylbenzoate
CID 19425624
(E)-6-(6-methoxy-7-methyl-3-oxo-4-phenoxycarbonyloxy-1H-2-benzofuran-5-yl)hex-4-enoic acid
CID 89424071
2-[3-[(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)methyl]cyclopent-2-en-1-yl]acetic acid
CID 57143899
(2R)-6-(4-benzoyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-chloro-2-methoxy-3-methylhex-4-enoic acid
CID 70303142
(E)-6-[6-methoxy-4-(5-methoxy-5-oxopentanoyl)oxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 67854300
(E)-6-[6-methoxy-7-methyl-4-(4-morpholin-4-yl-4-oxobutanoyl)oxy-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 71506406
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869

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).