1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one

C32H37NO4 — CID 139718256

IUPAC1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCCCOc1c(OCc2ccccc2)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C32H37NO4/c1-3-4-5-6-7-14-21-35-31-30(37-24-26-17-12-9-13-18-26)28-20-19-27(22-29(28)33(2)32(31)34)36-23-25-15-10-8-11-16-25/h8-13,15-20,22H,3-7,14,21,23-24H2,1-2H3
InChIKeyUCKIWVUZKPWEKK-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.44
Rot. Bonds14

About 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one

1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one (PubChem CID 139718256) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
PubChem CID139718256
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCCCOc1c(OCc2ccccc2)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C32H37NO4/c1-3-4-5-6-7-14-21-35-31-30(37-24-26-17-12-9-13-18-26)28-20-19-27(22-29(28)33(2)32(31)34)36-23-25-15-10-8-11-16-25/h8-13,15-20,22H,3-7,14,21,23-24H2,1-2H3
InChIKeyUCKIWVUZKPWEKK-UHFFFAOYSA-N
XLogP7.44
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.44
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-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
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
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one?
The IUPAC name of 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one (CID 139718256) is 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one.
What is the SMILES notation for 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one?
The canonical SMILES for 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one is CCCCCCCCOc1c(OCc2ccccc2)c2ccc(OCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one?
The InChIKey is UCKIWVUZKPWEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-3-4-5-6-7-14-21-35-31-30(37-24-26-17-12-9-13-18-26)28-20-19-27(22-29(28)33(2)32(31)34)36-23-25-15-10-8-11-16-25/h8-13,15-20,22H,3-7,14,21,23-24H2,1-2H3.
What are the key properties of 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one?
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one has a molecular weight of 499.65 g/mol, XLogP of 7.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one is sourced from PubChem (CID 139718256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).