[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate

C28H20O8 — CID 1332781

IUPAC[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)ccc2c1=O
InChIInChI=1S/C28H20O8/c1-15-26(21-12-17(35-16(2)29)9-11-24(21)34-15)28(31)36-18-8-10-20-25(13-18)33-14-22(27(20)30)19-6-4-5-7-23(19)32-3/h4-14H,1-3H3
InChIKeyCAXXOOAJLSPPAE-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.67
Rot. Bonds5

About [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 1332781) has the molecular formula C28H20O8 and a molecular weight of 484.46 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
PubChem CID1332781
Molecular FormulaC28H20O8
Molecular Weight484.46 g/mol
Exact Mass484.12
IUPAC Name[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
SMILESCOc1ccccc1-c1coc2cc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)ccc2c1=O
InChIInChI=1S/C28H20O8/c1-15-26(21-12-17(35-16(2)29)9-11-24(21)34-15)28(31)36-18-8-10-20-25(13-18)33-14-22(27(20)30)19-6-4-5-7-23(19)32-3/h4-14H,1-3H3
InChIKeyCAXXOOAJLSPPAE-UHFFFAOYSA-N
XLogP5.67
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 2-methyl-3-nitrobenzoate
CID 23937048
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetamide
CID 906607
2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 4672101
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
benzyl 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 1182909
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 987433
3-(2-methoxyphenyl)-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-4-one
CID 2038118
[3-(2-bromophenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 1181326
2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate
CID 175439695
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
[3-(4-ethoxycarbonylphenoxy)-4-oxochromen-7-yl] 2-methoxybenzoate
CID 2003790
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate (CID 1332781) is [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate is COc1ccccc1-c1coc2cc(OC(=O)c3c(C)oc4ccc(OC(C)=O)cc34)ccc2c1=O.
What is the InChIKey of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is CAXXOOAJLSPPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8/c1-15-26(21-12-17(35-16(2)29)9-11-24(21)34-15)28(31)36-18-8-10-20-25(13-18)33-14-22(27(20)30)19-6-4-5-7-23(19)32-3/h4-14H,1-3H3.
What are the key properties of [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate?
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 1332781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).