3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one

C18H19NO4 — CID 4914411

IUPAC3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(OCCCn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C18H19NO4/c1-13-4-9-17-16(12-13)19(18(20)23-17)10-3-11-22-15-7-5-14(21-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyRDXNZIHAUYLXFY-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.38
Rot. Bonds6

About 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one

3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 4914411) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID4914411
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccc(OCCCn2c(=O)oc3ccc(C)cc32)cc1
InChIInChI=1S/C18H19NO4/c1-13-4-9-17-16(12-13)19(18(20)23-17)10-3-11-22-15-7-5-14(21-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyRDXNZIHAUYLXFY-UHFFFAOYSA-N
XLogP3.38
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.38
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-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one (CID 4914411) is 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one is COc1ccc(OCCCn2c(=O)oc3ccc(C)cc32)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is RDXNZIHAUYLXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-4-9-17-16(12-13)19(18(20)23-17)10-3-11-22-15-7-5-14(21-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one?
3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 313.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenoxy)propyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 4914411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).