2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one

C22H26O3 — CID 13364567

IUPAC2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one
SMILESCC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C22H26O3/c1-15(2)10-17-11-19(24-14-16-8-6-5-7-9-16)21-18(23)13-22(3,4)25-20(21)12-17/h5-9,11-12,15H,10,13-14H2,1-4H3
InChIKeyFUZKDZKJTDCSPT-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.21
Rot. Bonds5

About 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one

2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one (PubChem CID 13364567) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one.

Molecular Properties

Compound Name2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one
PubChem CID13364567
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one
SMILESCC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C22H26O3/c1-15(2)10-17-11-19(24-14-16-8-6-5-7-9-16)21-18(23)13-22(3,4)25-20(21)12-17/h5-9,11-12,15H,10,13-14H2,1-4H3
InChIKeyFUZKDZKJTDCSPT-UHFFFAOYSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one?
The IUPAC name of 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one (CID 13364567) is 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one.
What is the SMILES notation for 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one?
The canonical SMILES for 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one is CC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2=O.
What is the InChIKey of 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one?
The InChIKey is FUZKDZKJTDCSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-15(2)10-17-11-19(24-14-16-8-6-5-7-9-16)21-18(23)13-22(3,4)25-20(21)12-17/h5-9,11-12,15H,10,13-14H2,1-4H3.
What are the key properties of 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one?
2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one has a molecular weight of 338.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3H-chromen-4-one is sourced from PubChem (CID 13364567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).