4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one

C22H18O3 — CID 54736423

IUPAC4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
InChIInChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
InChIKeyCLIXIKBUGAHFJT-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.86
Rot. Bonds2

About 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one

4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one (PubChem CID 54736423) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one
PubChem CID54736423
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one
SMILESCc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C
InChIInChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3
InChIKeyCLIXIKBUGAHFJT-UHFFFAOYSA-N
XLogP4.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one?
The IUPAC name of 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one (CID 54736423) is 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one is Cc1cc2oc(=O)c(Cc3cccc4ccccc34)c(O)c2cc1C.
What is the InChIKey of 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one?
The InChIKey is CLIXIKBUGAHFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O3/c1-13-10-18-20(11-14(13)2)25-22(24)19(21(18)23)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,23H,12H2,1-2H3.
What are the key properties of 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one?
4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one has a molecular weight of 330.38 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 54736423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).