7-[(4-butan-2-ylphenyl)methyl]chromen-2-one

C20H20O2 — CID 54134481

IUPAC7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
SMILESCCC(C)c1ccc(Cc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C20H20O2/c1-3-14(2)17-7-4-15(5-8-17)12-16-6-9-18-10-11-20(21)22-19(18)13-16/h4-11,13-14H,3,12H2,1-2H3
InChIKeyNWRZFKMBAXEFHB-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.90
Rot. Bonds4

About 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one

7-[(4-butan-2-ylphenyl)methyl]chromen-2-one (PubChem CID 54134481) has the molecular formula C20H20O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
PubChem CID54134481
Molecular FormulaC20H20O2
Molecular Weight292.38 g/mol
Exact Mass292.15
IUPAC Name7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
SMILESCCC(C)c1ccc(Cc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C20H20O2/c1-3-14(2)17-7-4-15(5-8-17)12-16-6-9-18-10-11-20(21)22-19(18)13-16/h4-11,13-14H,3,12H2,1-2H3
InChIKeyNWRZFKMBAXEFHB-UHFFFAOYSA-N
XLogP4.90
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butan-2-ylphenyl)methyl]phenol
CID 170030483
7-(2-hydroxyethyl)chromen-2-one
CID 59776471
7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
CID 160730215
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
6,7-diethylchromen-2-one
CID 90255356
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
7-[ethyl(methyl)amino]chromen-2-one
CID 154538334
1-benzyl-3-butan-2-ylbenzene
CID 15748559
7-[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethoxy]-6-chloro-4-methylchromen-2-one
CID 7468909
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
7-(6-methylheptan-2-yloxy)chromen-2-one
CID 71536949
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140

Frequently Asked Questions

What is the IUPAC name of 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one?
The IUPAC name of 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one (CID 54134481) is 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one.
What is the SMILES notation for 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one?
The canonical SMILES for 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one is CCC(C)c1ccc(Cc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one?
The InChIKey is NWRZFKMBAXEFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2/c1-3-14(2)17-7-4-15(5-8-17)12-16-6-9-18-10-11-20(21)22-19(18)13-16/h4-11,13-14H,3,12H2,1-2H3.
What are the key properties of 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one?
7-[(4-butan-2-ylphenyl)methyl]chromen-2-one has a molecular weight of 292.38 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-butan-2-ylphenyl)methyl]chromen-2-one is sourced from PubChem (CID 54134481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).