6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one

C15H18ClNO4 — CID 62805478

IUPAC6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)C3COCCO3)ccc21
InChIInChI=1S/C15H18ClNO4/c1-2-5-17-11-4-3-10(8-12(11)21-15(17)18)14(16)13-9-19-6-7-20-13/h3-4,8,13-14H,2,5-7,9H2,1H3
InChIKeyLOALEKLABBJWJI-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.70
Rot. Bonds4

About 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one

6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 62805478) has the molecular formula C15H18ClNO4 and a molecular weight of 311.77 g/mol. Its IUPAC name is 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID62805478
Molecular FormulaC15H18ClNO4
Molecular Weight311.77 g/mol
Exact Mass311.09
IUPAC Name6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(Cl)C3COCCO3)ccc21
InChIInChI=1S/C15H18ClNO4/c1-2-5-17-11-4-3-10(8-12(11)21-15(17)18)14(16)13-9-19-6-7-20-13/h3-4,8,13-14H,2,5-7,9H2,1H3
InChIKeyLOALEKLABBJWJI-UHFFFAOYSA-N
XLogP2.70
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63013467
6-[chloro(oxan-4-yl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62907110
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
6-[2-cyclopropyl-1-(methylamino)ethyl]-3-propyl-1,3-benzoxazol-2-one
CID 62298654
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-[chloro-(2-methylcyclopropyl)methyl]-3-ethyl-1,3-benzoxazol-2-one
CID 62300567
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one (CID 62805478) is 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(Cl)C3COCCO3)ccc21.
What is the InChIKey of 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is LOALEKLABBJWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-2-5-17-11-4-3-10(8-12(11)21-15(17)18)14(16)13-9-19-6-7-20-13/h3-4,8,13-14H,2,5-7,9H2,1H3.
What are the key properties of 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one?
6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 311.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(1,4-dioxan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62805478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).