[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate

C28H22O8 — CID 44915621

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C
InChIInChI=1S/C28H22O8/c1-15-11-23-17(13-22(15)36-28(30)26-19(31-2)8-6-9-20(26)32-3)18(14-25(29)34-23)24-12-16-7-5-10-21(33-4)27(16)35-24/h5-14H,1-4H3
InChIKeyBFRMXVNXIFZMPK-UHFFFAOYSA-N
MW486.48 g/mol
LogP5.76
Rot. Bonds6

About [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate

[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate (PubChem CID 44915621) has the molecular formula C28H22O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
PubChem CID44915621
Molecular FormulaC28H22O8
Molecular Weight486.48 g/mol
Exact Mass486.13
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C
InChIInChI=1S/C28H22O8/c1-15-11-23-17(13-22(15)36-28(30)26-19(31-2)8-6-9-20(26)32-3)18(14-25(29)34-23)24-12-16-7-5-10-21(33-4)27(16)35-24/h5-14H,1-4H3
InChIKeyBFRMXVNXIFZMPK-UHFFFAOYSA-N
XLogP5.76
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
CID 44915884
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
CID 7295508
methyl 2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetate
CID 7295564
2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetamide
CID 7295581
4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
CID 7295587
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
CID 44915965
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate
CID 44915623
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxochromen-6-yl] propanoate
CID 7295507
4-(7-methoxy-1-benzofuran-2-yl)-6-(2-oxopropoxy)chromen-2-one
CID 7295592
4-(7-ethoxy-1-benzofuran-2-yl)-6-ethylchromen-2-one
CID 908910
[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl] 2-bromobenzoate
CID 95397722
2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 3995413

Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate (CID 44915621) is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate?
The InChIKey is BFRMXVNXIFZMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O8/c1-15-11-23-17(13-22(15)36-28(30)26-19(31-2)8-6-9-20(26)32-3)18(14-25(29)34-23)24-12-16-7-5-10-21(33-4)27(16)35-24/h5-14H,1-4H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate?
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate has a molecular weight of 486.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 44915621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).