3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one

C17H17NO3 — CID 3161583

IUPAC3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3
InChIKeyBPHYSPOEKCFJNF-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.43
Rot. Bonds5

About 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one

3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 3161583) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID3161583
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C17H17NO3/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3
InChIKeyBPHYSPOEKCFJNF-UHFFFAOYSA-N
XLogP3.43
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
2(3H)-Benzoxazolone, 3-ethyl-
CID 35453
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 3161583) is 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCCOc1ccc(Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is BPHYSPOEKCFJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-11-20-14-9-7-13(8-10-14)12-18-15-5-3-4-6-16(15)21-17(18)19/h3-10H,2,11-12H2,1H3.
What are the key properties of 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 283.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3161583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).