6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one

C16H22ClNO2 — CID 63444227

IUPAC6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)C(CC)CC)ccc21
InChIInChI=1S/C16H22ClNO2/c1-4-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11(5-2)6-3/h7-8,10-11,15H,4-6,9H2,1-3H3
InChIKeyCVEDQGBBRKTGDM-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.72
Rot. Bonds6

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

6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 63444227) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID63444227
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)C(CC)CC)ccc21
InChIInChI=1S/C16H22ClNO2/c1-4-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11(5-2)6-3/h7-8,10-11,15H,4-6,9H2,1-3H3
InChIKeyCVEDQGBBRKTGDM-UHFFFAOYSA-N
XLogP4.72
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-[(2-bromofuran-3-yl)-chloromethyl]-3-propyl-1,3-benzoxazol-2-one
CID 106855620
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 62805478
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one (CID 63444227) is 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(Cl)C(CC)CC)ccc21.
What is the InChIKey of 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is CVEDQGBBRKTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-4-9-18-13-8-7-12(10-14(13)20-16(18)19)15(17)11(5-2)6-3/h7-8,10-11,15H,4-6,9H2,1-3H3.
What are the key properties of 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 295.81 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 63444227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).