4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one

C28H28O3 — CID 54720642

IUPAC4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
SMILESCCC(Cc1ccc2ccccc2c1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIInChI=1S/C28H28O3/c1-3-20(16-19-14-15-21-10-8-9-13-23(21)17-19)26-18-25(29)27(28(30)31-26)24(4-2)22-11-6-5-7-12-22/h5-15,17-18,20,24,29H,3-4,16H2,1-2H3
InChIKeyFMQNHFMTPQWKIH-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.78
Rot. Bonds7

About 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one

4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one (PubChem CID 54720642) has the molecular formula C28H28O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
PubChem CID54720642
Molecular FormulaC28H28O3
Molecular Weight412.53 g/mol
Exact Mass412.20
IUPAC Name4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
SMILESCCC(Cc1ccc2ccccc2c1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1
InChIInChI=1S/C28H28O3/c1-3-20(16-19-14-15-21-10-8-9-13-23(21)17-19)26-18-25(29)27(28(30)31-26)24(4-2)22-11-6-5-7-12-22/h5-15,17-18,20,24,29H,3-4,16H2,1-2H3
InChIKeyFMQNHFMTPQWKIH-UHFFFAOYSA-N
XLogP6.78
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-6-(1-phenylhexan-3-yl)-3-(1-phenylpropyl)pyran-2-one
CID 177372129
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-phenylbutan-2-yl]-3-(1-phenylpropyl)pyran-2-one
CID 70106567
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720648
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-(1-phenylpropyl)pyran-2-one
CID 70104683
6-[1-(furan-3-yl)butan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
CID 54734856
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602
4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54732001
(1S)-2-naphthalen-2-yl-1-phenylethanol
CID 101378142
2-(naphthalen-2-ylmethyl)butanoic acid
CID 77427365

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one (CID 54720642) is 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one is CCC(Cc1ccc2ccccc2c1)c1cc(O)c(C(CC)c2ccccc2)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one?
The InChIKey is FMQNHFMTPQWKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O3/c1-3-20(16-19-14-15-21-10-8-9-13-23(21)17-19)26-18-25(29)27(28(30)31-26)24(4-2)22-11-6-5-7-12-22/h5-15,17-18,20,24,29H,3-4,16H2,1-2H3.
What are the key properties of 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one?
4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one has a molecular weight of 412.53 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one is sourced from PubChem (CID 54720642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).