3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one

C22H22N2O5 — CID 127034549

IUPAC3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one
SMILESCOCCOc1ccc2c(OCCn3c(=O)oc4cc(C)ccc43)ccnc2c1
InChIInChI=1S/C22H22N2O5/c1-15-3-6-19-21(13-15)29-22(25)24(19)9-10-28-20-7-8-23-18-14-16(4-5-17(18)20)27-12-11-26-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFFVYPXGNFGGTPK-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.56
Rot. Bonds8

About 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one

3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one (PubChem CID 127034549) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one
PubChem CID127034549
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one
SMILESCOCCOc1ccc2c(OCCn3c(=O)oc4cc(C)ccc43)ccnc2c1
InChIInChI=1S/C22H22N2O5/c1-15-3-6-19-21(13-15)29-22(25)24(19)9-10-28-20-7-8-23-18-14-16(4-5-17(18)20)27-12-11-26-2/h3-8,13-14H,9-12H2,1-2H3
InChIKeyFFVYPXGNFGGTPK-UHFFFAOYSA-N
XLogP3.56
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one (CID 127034549) is 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one is COCCOc1ccc2c(OCCn3c(=O)oc4cc(C)ccc43)ccnc2c1.
What is the InChIKey of 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one?
The InChIKey is FFVYPXGNFGGTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15-3-6-19-21(13-15)29-22(25)24(19)9-10-28-20-7-8-23-18-14-16(4-5-17(18)20)27-12-11-26-2/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one?
3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one has a molecular weight of 394.43 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(2-methoxyethoxy)quinolin-4-yl]oxyethyl]-6-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 127034549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).