9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole

C22H31NO3 — CID 132510986

IUPAC9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole
SMILESCCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C22H31NO3/c1-7-8-9-10-11-21(2,3)15-12-17(24-6)19-18(13-15)25-22(4,5)16-14-23-26-20(16)19/h12-14H,7-11H2,1-6H3
InChIKeyVFWIRWAAMNBBFG-UHFFFAOYSA-N
MW357.49 g/mol
LogP6.23
Rot. Bonds7

About 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole

9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole (PubChem CID 132510986) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole
PubChem CID132510986
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole
SMILESCCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2
InChIInChI=1S/C22H31NO3/c1-7-8-9-10-11-21(2,3)15-12-17(24-6)19-18(13-15)25-22(4,5)16-14-23-26-20(16)19/h12-14H,7-11H2,1-6H3
InChIKeyVFWIRWAAMNBBFG-UHFFFAOYSA-N
XLogP6.23
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole?
The IUPAC name of 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole (CID 132510986) is 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole.
What is the SMILES notation for 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole?
The canonical SMILES for 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole is CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2.
What is the InChIKey of 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole?
The InChIKey is VFWIRWAAMNBBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-7-8-9-10-11-21(2,3)15-12-17(24-6)19-18(13-15)25-22(4,5)16-14-23-26-20(16)19/h12-14H,7-11H2,1-6H3.
What are the key properties of 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole?
9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole has a molecular weight of 357.49 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole is sourced from PubChem (CID 132510986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).