[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate

C28H22O6 — CID 44915623

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)C(C)C)cc34)oc12
InChIInChI=1S/C28H22O6/c1-16(2)28(30)34-24-14-20-21(23-12-18-10-7-11-22(31-3)27(18)33-23)15-26(29)32-25(20)13-19(24)17-8-5-4-6-9-17/h4-16H,1-3H3
InChIKeyPIDRVEVNXXCXRZ-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.44
Rot. Bonds5

About [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate

[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate (PubChem CID 44915623) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate
PubChem CID44915623
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)C(C)C)cc34)oc12
InChIInChI=1S/C28H22O6/c1-16(2)28(30)34-24-14-20-21(23-12-18-10-7-11-22(31-3)27(18)33-23)15-26(29)32-25(20)13-19(24)17-8-5-4-6-9-17/h4-16H,1-3H3
InChIKeyPIDRVEVNXXCXRZ-UHFFFAOYSA-N
XLogP6.44
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.44
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)-2-oxo-7-phenylchromen-6-yl] 2-bromobenzoate
CID 44915965
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
CID 7295508
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 2,6-dimethoxybenzoate
CID 44915621
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-2-oxochromen-6-yl] 4-methylbenzoate
CID 44915884
methyl 2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetate
CID 7295564
[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-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
CID 7295587
2-(2-ethylphenyl)-7-methoxy-1-benzofuran
CID 22734156
8-methoxy-3-phenylchromen-2-one
CID 2195449
4-(7-ethoxy-1-benzofuran-2-yl)-6-ethylchromen-2-one
CID 908910

Frequently Asked Questions

What is the IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate (CID 44915623) is [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate is COc1cccc2cc(-c3cc(=O)oc4cc(-c5ccccc5)c(OC(=O)C(C)C)cc34)oc12.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate?
The InChIKey is PIDRVEVNXXCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6/c1-16(2)28(30)34-24-14-20-21(23-12-18-10-7-11-22(31-3)27(18)33-23)15-26(29)32-25(20)13-19(24)17-8-5-4-6-9-17/h4-16H,1-3H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate?
[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate has a molecular weight of 454.48 g/mol, XLogP of 6.44, 5 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)-2-oxo-7-phenylchromen-6-yl] 2-methylpropanoate is sourced from PubChem (CID 44915623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).