3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one

C28H37NO4 — CID 139718046

IUPAC3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCC)c(OCc2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C28H37NO4/c1-3-5-7-8-9-13-18-29-25-20-23(30)16-17-24(25)26(27(28(29)31)32-19-6-4-2)33-21-22-14-11-10-12-15-22/h10-12,14-17,20,30H,3-9,13,18-19,21H2,1-2H3
InChIKeyRHQDARUOYIDXAN-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.83
Rot. Bonds14

About 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one

3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one (PubChem CID 139718046) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
PubChem CID139718046
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCCCC)c(OCc2ccccc2)c2ccc(O)cc21
InChIInChI=1S/C28H37NO4/c1-3-5-7-8-9-13-18-29-25-20-23(30)16-17-24(25)26(27(28(29)31)32-19-6-4-2)33-21-22-14-11-10-12-15-22/h10-12,14-17,20,30H,3-9,13,18-19,21H2,1-2H3
InChIKeyRHQDARUOYIDXAN-UHFFFAOYSA-N
XLogP6.83
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.83
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

1-butyl-7-hydroxy-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717687
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
3-butoxy-7-hydroxy-4-methoxy-1-octylquinolin-2-one
CID 139718323
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
4-hexoxy-7-hydroxy-3-methoxy-1-octylquinolin-2-one
CID 139717871
4-hexoxy-7-hydroxy-3-phenylmethoxy-1-propan-2-ylquinolin-2-one
CID 139717520
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The IUPAC name of 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one (CID 139718046) is 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The canonical SMILES for 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one is CCCCCCCCn1c(=O)c(OCCCC)c(OCc2ccccc2)c2ccc(O)cc21.
What is the InChIKey of 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The InChIKey is RHQDARUOYIDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-3-5-7-8-9-13-18-29-25-20-23(30)16-17-24(25)26(27(28(29)31)32-19-6-4-2)33-21-22-14-11-10-12-15-22/h10-12,14-17,20,30H,3-9,13,18-19,21H2,1-2H3.
What are the key properties of 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one?
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one has a molecular weight of 451.61 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).