6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one

C16H21NO4 — CID 65157944

IUPAC6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)CC3CCCO3)ccc21
InChIInChI=1S/C16H21NO4/c1-2-7-17-13-6-5-11(9-15(13)21-16(17)19)14(18)10-12-4-3-8-20-12/h5-6,9,12,14,18H,2-4,7-8,10H2,1H3
InChIKeyRNQOWQPEVHAAGO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.61
Rot. Bonds5

About 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one

6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 65157944) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID65157944
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(O)CC3CCCO3)ccc21
InChIInChI=1S/C16H21NO4/c1-2-7-17-13-6-5-11(9-15(13)21-16(17)19)14(18)10-12-4-3-8-20-12/h5-6,9,12,14,18H,2-4,7-8,10H2,1H3
InChIKeyRNQOWQPEVHAAGO-UHFFFAOYSA-N
XLogP2.61
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 65157893
6-(2-cyclopentyl-1-hydroxyethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299898
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-[bromo(cyclopentyl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63444405
6-[amino(oxan-3-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 63013467
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
6-(cyclohexanecarbonyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299889
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one (CID 65157944) is 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(O)CC3CCCO3)ccc21.
What is the InChIKey of 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is RNQOWQPEVHAAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-7-17-13-6-5-11(9-15(13)21-16(17)19)14(18)10-12-4-3-8-20-12/h5-6,9,12,14,18H,2-4,7-8,10H2,1H3.
What are the key properties of 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one?
6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(oxolan-2-yl)ethyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 65157944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).