7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one

C21H31NO4 — CID 139716993

IUPAC7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
SMILESCCCCCCCCOc1c(OC)c2ccc(O)cc2n(C(C)C)c1=O
InChIInChI=1S/C21H31NO4/c1-5-6-7-8-9-10-13-26-20-19(25-4)17-12-11-16(23)14-18(17)22(15(2)3)21(20)24/h11-12,14-15,23H,5-10,13H2,1-4H3
InChIKeyYEVNPNVVOPIIQM-UHFFFAOYSA-N
MW361.48 g/mol
LogP5.04
Rot. Bonds10

About 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one

7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one (PubChem CID 139716993) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
PubChem CID139716993
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one
SMILESCCCCCCCCOc1c(OC)c2ccc(O)cc2n(C(C)C)c1=O
InChIInChI=1S/C21H31NO4/c1-5-6-7-8-9-10-13-26-20-19(25-4)17-12-11-16(23)14-18(17)22(15(2)3)21(20)24/h11-12,14-15,23H,5-10,13H2,1-4H3
InChIKeyYEVNPNVVOPIIQM-UHFFFAOYSA-N
XLogP5.04
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
CID 139717520
3-butoxy-4,7-dihydroxy-1-propan-2-ylquinolin-2-one
CID 139717653
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-3-octoxy-1-propan-2-ylquinolin-2-one
CID 139718538
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
4-butoxy-7-hydroxy-1-methyl-3-octoxyquinolin-2-one
CID 139717001
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-7-octoxy-1-propan-2-ylquinolin-2-one
CID 139718020
7-butoxy-3-hexoxy-4-methoxy-1-methylquinolin-2-one
CID 139717106
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
1-butyl-4,7-dihydroxy-3-octoxyquinolin-2-one
CID 139717591
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
3,4-dimethoxy-1-methyl-7-octoxyquinolin-2-one
CID 139718425

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one?
The IUPAC name of 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one (CID 139716993) is 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one.
What is the SMILES notation for 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one?
The canonical SMILES for 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one is CCCCCCCCOc1c(OC)c2ccc(O)cc2n(C(C)C)c1=O.
What is the InChIKey of 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one?
The InChIKey is YEVNPNVVOPIIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-6-7-8-9-10-13-26-20-19(25-4)17-12-11-16(23)14-18(17)22(15(2)3)21(20)24/h11-12,14-15,23H,5-10,13H2,1-4H3.
What are the key properties of 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one?
7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one has a molecular weight of 361.48 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methoxy-3-octoxy-1-propan-2-ylquinolin-2-one is sourced from PubChem (CID 139716993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).