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

C27H17F3O5 — CID 71593974

IUPAC4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one
SMILESO=C1Cc2ccccc2C(O)=C1C(c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H17F3O5/c28-27(29,30)16-11-9-14(10-12-16)21(22-19(31)13-15-5-1-2-6-17(15)24(22)32)23-25(33)18-7-3-4-8-20(18)35-26(23)34/h1-12,21,32-33H,13H2
InChIKeyFIVYWXNUHAEVHK-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.74
Rot. Bonds3

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

4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one (PubChem CID 71593974) has the molecular formula C27H17F3O5 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one
PubChem CID71593974
Molecular FormulaC27H17F3O5
Molecular Weight478.42 g/mol
Exact Mass478.10
IUPAC Name4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one
SMILESO=C1Cc2ccccc2C(O)=C1C(c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C27H17F3O5/c28-27(29,30)16-11-9-14(10-12-16)21(22-19(31)13-15-5-1-2-6-17(15)24(22)32)23-25(33)18-7-3-4-8-20(18)35-26(23)34/h1-12,21,32-33H,13H2
InChIKeyFIVYWXNUHAEVHK-UHFFFAOYSA-N
XLogP5.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.74
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)-phenylmethyl]chromen-2-one
CID 54703322
ethane;4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-phenylmethyl]-1H-naphthalen-2-one
CID 159170294
3-[[4-(2-fluoroethoxy)phenyl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 134091551
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-[(E)-2-phenylethenyl]phenyl]methyl]chromen-2-one
CID 54685683
3-[(3,4-dihydroxyphenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 54695589
N-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]acetamide
CID 58550677
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
methyl 4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
CID 54682609
3-[(2,6-dichlorophenyl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 171352988
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
1-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 118855505
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
CID 54713590

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one (CID 71593974) is 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one is O=C1Cc2ccccc2C(O)=C1C(c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The InChIKey is FIVYWXNUHAEVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F3O5/c28-27(29,30)16-11-9-14(10-12-16)21(22-19(31)13-15-5-1-2-6-17(15)24(22)32)23-25(33)18-7-3-4-8-20(18)35-26(23)34/h1-12,21,32-33H,13H2.
What are the key properties of 4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one?
4-hydroxy-3-[(1-hydroxy-3-oxo-4H-naphthalen-2-yl)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one has a molecular weight of 478.42 g/mol, XLogP of 5.74, 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)-[4-(trifluoromethyl)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 71593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).