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

C21H25NO4 — CID 5182862

IUPAC3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIInChI=1S/C21H25NO4/c1-4-5-6-11-25-19-10-8-16(13-20(19)24-3)14-22-17-12-15(2)7-9-18(17)26-21(22)23/h7-10,12-13H,4-6,11,14H2,1-3H3
InChIKeyZZZDBQVHSPRPCZ-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.53
Rot. Bonds8

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

3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 5182862) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID5182862
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCCCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIInChI=1S/C21H25NO4/c1-4-5-6-11-25-19-10-8-16(13-20(19)24-3)14-22-17-12-15(2)7-9-18(17)26-21(22)23/h7-10,12-13H,4-6,11,14H2,1-3H3
InChIKeyZZZDBQVHSPRPCZ-UHFFFAOYSA-N
XLogP4.53
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 5182862) is 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is CCCCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC.
What is the InChIKey of 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is ZZZDBQVHSPRPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-6-11-25-19-10-8-16(13-20(19)24-3)14-22-17-12-15(2)7-9-18(17)26-21(22)23/h7-10,12-13H,4-6,11,14H2,1-3H3.
What are the key properties of 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 355.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-4-pentoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 5182862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).