7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one

C28H22O6 — CID 155558320

IUPAC7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one
SMILESCc1ccc2c(C3C4=C(CCCC4=O)OC3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1
InChIInChI=1S/C28H22O6/c1-14-7-9-21-17(10-14)19(13-25(31)32-21)28-26(27-20(29)4-3-5-22(27)34-28)18-12-24(30)33-23-11-15(2)6-8-16(18)23/h6-13,26,28H,3-5H2,1-2H3
InChIKeyQRFHQDVAGMRLKH-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.38
Rot. Bonds2

About 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one

7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one (PubChem CID 155558320) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one
PubChem CID155558320
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one
SMILESCc1ccc2c(C3C4=C(CCCC4=O)OC3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1
InChIInChI=1S/C28H22O6/c1-14-7-9-21-17(10-14)19(13-25(31)32-21)28-26(27-20(29)4-3-5-22(27)34-28)18-12-24(30)33-23-11-15(2)6-8-16(18)23/h6-13,26,28H,3-5H2,1-2H3
InChIKeyQRFHQDVAGMRLKH-UHFFFAOYSA-N
XLogP5.38
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-8-(7-methyldibenzofuran-2-yl)dibenzofuran
CID 59359477
4,6-dimethylchromen-2-one;molecular hydrogen
CID 143310046
4,8-dimethyl-[1]benzofuro[3,2-g]chromen-2-one
CID 125486556
2-methyl-7-phenylxanthen-9-one
CID 123326805
7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
4-ethoxy-7-methylchromen-2-one
CID 688944
(5aS,10bR)-3,4,5a,10b-tetrahydro-2H-[1]benzothiolo[2,3-b][1]benzofuran-1-one
CID 10060386
7-methylthieno[3,2-b][1]benzofuran
CID 125495786
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
6-methyl-2-oxochromene-4-carbonitrile
CID 12820495
7-methyl-2-oxochromene-4-carboxylic acid
CID 12820478
4-methyl-7-(4-methylphenyl)chromen-2-one
CID 131978430

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one?
The IUPAC name of 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one (CID 155558320) is 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one is Cc1ccc2c(C3C4=C(CCCC4=O)OC3c3cc(=O)oc4ccc(C)cc34)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one?
The InChIKey is QRFHQDVAGMRLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6/c1-14-7-9-21-17(10-14)19(13-25(31)32-21)28-26(27-20(29)4-3-5-22(27)34-28)18-12-24(30)33-23-11-15(2)6-8-16(18)23/h6-13,26,28H,3-5H2,1-2H3.
What are the key properties of 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one?
7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one has a molecular weight of 454.48 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[2-(6-methyl-2-oxochromen-4-yl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-yl]chromen-2-one is sourced from PubChem (CID 155558320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).