3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one

C29H37NO4 — CID 139718167

IUPAC3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O
InChIInChI=1S/C29H37NO4/c1-5-7-17-30-26-20-24(34-21-23-12-10-9-11-13-23)14-15-25(26)27(33-19-16-22(3)4)28(29(30)31)32-18-8-6-2/h9-16,20H,5-8,17-19,21H2,1-4H3
InChIKeyKKEIBVAWPLZVBZ-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.90
Rot. Bonds13

About 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one

3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one (PubChem CID 139718167) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
PubChem CID139718167
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
SMILESCCCCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O
InChIInChI=1S/C29H37NO4/c1-5-7-17-30-26-20-24(34-21-23-12-10-9-11-13-23)14-15-25(26)27(33-19-16-22(3)4)28(29(30)31)32-18-8-6-2/h9-16,20H,5-8,17-19,21H2,1-4H3
InChIKeyKKEIBVAWPLZVBZ-UHFFFAOYSA-N
XLogP6.90
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-prop-2-enoxyquinolin-2-one
CID 139718204
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
3-methoxy-4-(3-methylbut-2-enoxy)-1-octyl-7-phenylmethoxyquinolin-2-one
CID 139718331
1-hexyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
CID 139718437
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
1-butyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxy-7-phenylmethoxyquinolin-2-one
CID 139718552
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-hexyl-4-methoxy-7-phenylmethoxyquinolin-2-one
CID 139718309
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
7-butoxy-1-butyl-4-hydroxy-3-(3-methylbut-2-enoxy)quinolin-2-one
CID 139716929

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one (CID 139718167) is 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one is CCCCOc1c(OCC=C(C)C)c2ccc(OCc3ccccc3)cc2n(CCCC)c1=O.
What is the InChIKey of 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?
The InChIKey is KKEIBVAWPLZVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-5-7-17-30-26-20-24(34-21-23-12-10-9-11-13-23)14-15-25(26)27(33-19-16-22(3)4)28(29(30)31)32-18-8-6-2/h9-16,20H,5-8,17-19,21H2,1-4H3.
What are the key properties of 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one?
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one has a molecular weight of 463.62 g/mol, XLogP of 6.90, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).