4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one

C26H18O5 — CID 132918136

IUPAC4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
SMILESCc1cccc(C(c2c(O)c3ccccc3oc2=O)c2coc3ccccc3c2=O)c1
InChIInChI=1S/C26H18O5/c1-15-7-6-8-16(13-15)22(19-14-30-20-11-4-2-9-17(20)24(19)27)23-25(28)18-10-3-5-12-21(18)31-26(23)29/h2-14,22,28H,1H3
InChIKeyNGQNNQVMOCKFKM-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.09
Rot. Bonds3

About 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one

4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one (PubChem CID 132918136) has the molecular formula C26H18O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
PubChem CID132918136
Molecular FormulaC26H18O5
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Name4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
SMILESCc1cccc(C(c2c(O)c3ccccc3oc2=O)c2coc3ccccc3c2=O)c1
InChIInChI=1S/C26H18O5/c1-15-7-6-8-16(13-15)22(19-14-30-20-11-4-2-9-17(20)24(19)27)23-25(28)18-10-3-5-12-21(18)31-26(23)29/h2-14,22,28H,1H3
InChIKeyNGQNNQVMOCKFKM-UHFFFAOYSA-N
XLogP5.09
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
4-hydroxy-3-[(4-hydroxy-7-methyl-2-oxochromen-3-yl)-quinolin-4-ylmethyl]-7-methylchromen-2-one
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4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(3-propoxyphenyl)methyl]chromen-2-one
CID 139833895
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,5-dibromo-2-hydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54732573
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-propan-2-yloxyphenyl)methyl]chromen-2-one
CID 139833899
3-[[3-[bis(4,7-dihydroxy-2-oxochromen-3-yl)methyl]phenyl]-(4,7-dihydroxy-2-oxochromen-3-yl)methyl]-4,7-dihydroxychromen-2-one
CID 54738681
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2,3,4-trimethoxyphenyl)methyl]chromen-2-one
CID 54725152
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(2-hydroxy-5-phenyldiazenylphenyl)methyl]chromen-2-one
CID 137083141
4-hydroxy-3-methylchromen-2-one
CID 54687016
3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
CID 101432069

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one (CID 132918136) is 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one is Cc1cccc(C(c2c(O)c3ccccc3oc2=O)c2coc3ccccc3c2=O)c1.
What is the InChIKey of 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one?
The InChIKey is NGQNNQVMOCKFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O5/c1-15-7-6-8-16(13-15)22(19-14-30-20-11-4-2-9-17(20)24(19)27)23-25(28)18-10-3-5-12-21(18)31-26(23)29/h2-14,22,28H,1H3.
What are the key properties of 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one?
4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one has a molecular weight of 410.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one is sourced from PubChem (CID 132918136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).