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

C26H33NO4 — CID 139717726

IUPAC7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCc2ccccc2)c(O)c2ccc(OCCCC)cc21
InChIInChI=1S/C26H33NO4/c1-3-5-7-11-16-27-23-18-21(30-17-6-4-2)14-15-22(23)24(28)25(26(27)29)31-19-20-12-9-8-10-13-20/h8-10,12-15,18,28H,3-7,11,16-17,19H2,1-2H3
InChIKeyMNIUELMGXXTBMM-UHFFFAOYSA-N
MW423.55 g/mol
LogP6.05
Rot. Bonds12

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

7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one (PubChem CID 139717726) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
PubChem CID139717726
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
SMILESCCCCCCn1c(=O)c(OCc2ccccc2)c(O)c2ccc(OCCCC)cc21
InChIInChI=1S/C26H33NO4/c1-3-5-7-11-16-27-23-18-21(30-17-6-4-2)14-15-22(23)24(28)25(26(27)29)31-19-20-12-9-8-10-13-20/h8-10,12-15,18,28H,3-7,11,16-17,19H2,1-2H3
InChIKeyMNIUELMGXXTBMM-UHFFFAOYSA-N
XLogP6.05
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 56.05
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

7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
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
3,7-dibutoxy-1-butyl-4-hydroxyquinolin-2-one
CID 139717526
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
3-hexoxy-4,7-dihydroxy-1-octylquinolin-2-one
CID 139718563
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one?
The IUPAC name of 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one (CID 139717726) is 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one?
The canonical SMILES for 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one is CCCCCCn1c(=O)c(OCc2ccccc2)c(O)c2ccc(OCCCC)cc21.
What is the InChIKey of 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one?
The InChIKey is MNIUELMGXXTBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-5-7-11-16-27-23-18-21(30-17-6-4-2)14-15-22(23)24(28)25(26(27)29)31-19-20-12-9-8-10-13-20/h8-10,12-15,18,28H,3-7,11,16-17,19H2,1-2H3.
What are the key properties of 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one?
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one has a molecular weight of 423.55 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139717726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).