4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one

C29H39NO4 — CID 139718339

IUPAC4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C29H39NO4/c1-4-6-8-9-10-14-20-33-28-27(32-19-7-5-2)25-18-17-24(21-26(25)30(3)29(28)31)34-22-23-15-12-11-13-16-23/h11-13,15-18,21H,4-10,14,19-20,22H2,1-3H3
InChIKeyDPEMSQXNSOHHHS-UHFFFAOYSA-N
MW465.63 g/mol
LogP7.04
Rot. Bonds15

About 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one

4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139718339) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
PubChem CID139718339
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C29H39NO4/c1-4-6-8-9-10-14-20-33-28-27(32-19-7-5-2)25-18-17-24(21-26(25)30(3)29(28)31)34-22-23-15-12-11-13-16-23/h11-13,15-18,21H,4-10,14,19-20,22H2,1-3H3
InChIKeyDPEMSQXNSOHHHS-UHFFFAOYSA-N
XLogP7.04
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
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
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one (CID 139718339) is 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one is CCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is DPEMSQXNSOHHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-4-6-8-9-10-14-20-33-28-27(32-19-7-5-2)25-18-17-24(21-26(25)30(3)29(28)31)34-22-23-15-12-11-13-16-23/h11-13,15-18,21H,4-10,14,19-20,22H2,1-3H3.
What are the key properties of 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 465.63 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).