6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one

C16H21NO3 — CID 114874044

IUPAC6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(=O)CC(C)CC)ccc21
InChIInChI=1S/C16H21NO3/c1-4-8-17-13-7-6-12(10-15(13)20-16(17)19)14(18)9-11(3)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeySZBGDCRQVHGMLA-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.62
Rot. Bonds6

About 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one

6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 114874044) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID114874044
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(=O)CC(C)CC)ccc21
InChIInChI=1S/C16H21NO3/c1-4-8-17-13-7-6-12(10-15(13)20-16(17)19)14(18)9-11(3)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeySZBGDCRQVHGMLA-UHFFFAOYSA-N
XLogP3.62
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
1,3-dimethyl-5-(3-methylpentanoyl)benzimidazol-2-one
CID 114874045
6-(cyclohexanecarbonyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299889
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one (CID 114874044) is 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(=O)CC(C)CC)ccc21.
What is the InChIKey of 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is SZBGDCRQVHGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-8-17-13-7-6-12(10-15(13)20-16(17)19)14(18)9-11(3)5-2/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one?
6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylpentanoyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 114874044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).