5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one

C24H28O3 — CID 163410444

IUPAC5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
SMILESCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIInChI=1S/C24H28O3/c1-5-6-11-24(3,4)19-14-21(25)20-13-18(23(26)27-22(20)15-19)12-17-10-8-7-9-16(17)2/h7-10,13-15,25H,5-6,11-12H2,1-4H3
InChIKeyYZFRGHMJYKGNIB-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.87
Rot. Bonds6

About 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one

5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one (PubChem CID 163410444) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
PubChem CID163410444
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one
SMILESCCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1
InChIInChI=1S/C24H28O3/c1-5-6-11-24(3,4)19-14-21(25)20-13-18(23(26)27-22(20)15-19)12-17-10-8-7-9-16(17)2/h7-10,13-15,25H,5-6,11-12H2,1-4H3
InChIKeyYZFRGHMJYKGNIB-UHFFFAOYSA-N
XLogP5.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.87
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 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one?
The IUPAC name of 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one (CID 163410444) is 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one?
The canonical SMILES for 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one is CCCCC(C)(C)c1cc(O)c2cc(Cc3ccccc3C)c(=O)oc2c1.
What is the InChIKey of 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one?
The InChIKey is YZFRGHMJYKGNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O3/c1-5-6-11-24(3,4)19-14-21(25)20-13-18(23(26)27-22(20)15-19)12-17-10-8-7-9-16(17)2/h7-10,13-15,25H,5-6,11-12H2,1-4H3.
What are the key properties of 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one?
5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one has a molecular weight of 364.49 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(2-methylhexan-2-yl)-3-[(2-methylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 163410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).