3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C19H21NO4 — CID 647474

IUPAC3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)23-17-8-6-14(10-18(17)22-4)11-20-15-9-13(3)5-7-16(15)24-19(20)21/h5-10,12H,11H2,1-4H3
InChIKeyIPRVWMILZGTUJG-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.75
Rot. Bonds5

About 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 647474) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID647474
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C
InChIInChI=1S/C19H21NO4/c1-12(2)23-17-8-6-14(10-18(17)22-4)11-20-15-9-13(3)5-7-16(15)24-19(20)21/h5-10,12H,11H2,1-4H3
InChIKeyIPRVWMILZGTUJG-UHFFFAOYSA-N
XLogP3.75
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
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-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 134149596
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
5-Methyl-3-(3-m-tolyloxy-propyl)-3H-benzooxazol-2-one
CID 2130278
5-methyl-3-(4-propoxybenzyl)benzo[d]oxazol-2(3H)-one
CID 2141780

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 647474) is 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is COc1cc(Cn2c(=O)oc3ccc(C)cc32)ccc1OC(C)C.
What is the InChIKey of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is IPRVWMILZGTUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(2)23-17-8-6-14(10-18(17)22-4)11-20-15-9-13(3)5-7-16(15)24-19(20)21/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 327.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 647474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).