4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one

C26H18O5 — CID 54703322

IUPAC4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one
SMILESO=C1Cc2ccccc2C(O)=C1C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H18O5/c27-19-14-16-10-4-5-11-17(16)24(28)22(19)21(15-8-2-1-3-9-15)23-25(29)18-12-6-7-13-20(18)31-26(23)30/h1-13,21,28-29H,14H2
InChIKeySAGVFPGTJKZACX-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.72
Rot. Bonds3

About 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one

4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one (PubChem CID 54703322) has the molecular formula C26H18O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one
PubChem CID54703322
Molecular FormulaC26H18O5
Molecular Weight410.43 g/mol
Exact Mass410.12
IUPAC Name4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one
SMILESO=C1Cc2ccccc2C(O)=C1C(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C26H18O5/c27-19-14-16-10-4-5-11-17(16)24(28)22(19)21(15-8-2-1-3-9-15)23-25(29)18-12-6-7-13-20(18)31-26(23)30/h1-13,21,28-29H,14H2
InChIKeySAGVFPGTJKZACX-UHFFFAOYSA-N
XLogP4.72
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one
CID 71593974
ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
CID 159170294
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
4-[(4-hydroxy-2-oxochromen-3-yl)-phenylmethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 122374532
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
3-(1,3-diphenylpropyl)-4-hydroxychromen-2-one
CID 54711496
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
3-[cyclohexylsulfanyl(phenyl)methyl]-4-hydroxychromen-2-one
CID 54714083
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
sodium 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
CID 54710741
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one (CID 54703322) is 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one is O=C1Cc2ccccc2C(O)=C1C(c1ccccc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one?
The InChIKey is SAGVFPGTJKZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O5/c27-19-14-16-10-4-5-11-17(16)24(28)22(19)21(15-8-2-1-3-9-15)23-25(29)18-12-6-7-13-20(18)31-26(23)30/h1-13,21,28-29H,14H2.
What are the key properties of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one?
4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one has a molecular weight of 410.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]chromen-2-one is sourced from PubChem (CID 54703322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).