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

C27H20O6 — CID 44915884

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(C)c(OC(=O)c5ccc(C)cc5)cc34)oc12
InChIInChI=1S/C27H20O6/c1-15-7-9-17(10-8-15)27(29)33-22-13-19-20(14-25(28)31-23(19)11-16(22)2)24-12-18-5-4-6-21(30-3)26(18)32-24/h4-14H,1-3H3
InChIKeyCXQLKHVPRLSFPC-UHFFFAOYSA-N
MW440.45 g/mol
LogP6.05
Rot. Bonds4

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

[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate (PubChem CID 44915884) has the molecular formula C27H20O6 and a molecular weight of 440.45 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
PubChem CID44915884
Molecular FormulaC27H20O6
Molecular Weight440.45 g/mol
Exact Mass440.13
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(C)c(OC(=O)c5ccc(C)cc5)cc34)oc12
InChIInChI=1S/C27H20O6/c1-15-7-9-17(10-8-15)27(29)33-22-13-19-20(14-25(28)31-23(19)11-16(22)2)24-12-18-5-4-6-21(30-3)26(18)32-24/h4-14H,1-3H3
InChIKeyCXQLKHVPRLSFPC-UHFFFAOYSA-N
XLogP6.05
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2,6-dimethoxybenzoate
CID 44915621
[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
(2-acetyl-3-methoxyphenyl) 4-methylbenzoate
CID 10334058
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] 4-methylbenzoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate (CID 44915884) is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate is COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OC(=O)c5ccc(C)cc5)cc34)oc12.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate?
The InChIKey is CXQLKHVPRLSFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O6/c1-15-7-9-17(10-8-15)27(29)33-22-13-19-20(14-25(28)31-23(19)11-16(22)2)24-12-18-5-4-6-21(30-3)26(18)32-24/h4-14H,1-3H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate?
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate has a molecular weight of 440.45 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] 4-methylbenzoate is sourced from PubChem (CID 44915884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).