methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate

C14H19NO4 — CID 4916151

IUPACmethyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate
SMILESCCCc1nc2c(o1)C(C(=O)OC)C(C)(C)CC2=O
InChIInChI=1S/C14H19NO4/c1-5-6-9-15-11-8(16)7-14(2,3)10(12(11)19-9)13(17)18-4/h10H,5-7H2,1-4H3
InChIKeyGEDBURHLYKQNOU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.50
Rot. Bonds3

About methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate

methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate (PubChem CID 4916151) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate
PubChem CID4916151
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate
SMILESCCCc1nc2c(o1)C(C(=O)OC)C(C)(C)CC2=O
InChIInChI=1S/C14H19NO4/c1-5-6-9-15-11-8(16)7-14(2,3)10(12(11)19-9)13(17)18-4/h10H,5-7H2,1-4H3
InChIKeyGEDBURHLYKQNOU-UHFFFAOYSA-N
XLogP2.50
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate (CID 4916151) is methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate is CCCc1nc2c(o1)C(C(=O)OC)C(C)(C)CC2=O.
What is the InChIKey of methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate?
The InChIKey is GEDBURHLYKQNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-5-6-9-15-11-8(16)7-14(2,3)10(12(11)19-9)13(17)18-4/h10H,5-7H2,1-4H3.
What are the key properties of methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate?
methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethyl-4-oxo-2-propyl-5,7-dihydro-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 4916151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).