8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C26H18O5 — CID 44554391

IUPAC8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)c1
InChIInChI=1S/C26H18O5/c1-15-13-21(27)31-25-19(15)11-12-20-23(25)22(16-7-4-3-5-8-16)26(30-20)24(28)17-9-6-10-18(14-17)29-2/h3-14H,1-2H3
InChIKeyUPRGIBHRXBMAPV-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.75
Rot. Bonds4

About 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44554391) has the molecular formula C26H18O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID44554391
Molecular FormulaC26H18O5
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Name8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCOc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)c1
InChIInChI=1S/C26H18O5/c1-15-13-21(27)31-25-19(15)11-12-20-23(25)22(16-7-4-3-5-8-16)26(30-20)24(28)17-9-6-10-18(14-17)29-2/h3-14H,1-2H3
InChIKeyUPRGIBHRXBMAPV-UHFFFAOYSA-N
XLogP5.75
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxypsoralen
CID 4114
Trimethylpsoralen
CID 5585
Bergapten
CID 2355
Psoralen
CID 6199
Imperatorin
CID 10212
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isopimpinellin
CID 68079
Khellin
CID 3828
Coumestrol
CID 5281707
Sphondin
CID 108104
Pimpinellin
CID 4825

Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44554391) is 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is COc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)c1.
What is the InChIKey of 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is UPRGIBHRXBMAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O5/c1-15-13-21(27)31-25-19(15)11-12-20-23(25)22(16-7-4-3-5-8-16)26(30-20)24(28)17-9-6-10-18(14-17)29-2/h3-14H,1-2H3.
What are the key properties of 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 410.43 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44554391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).