7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one

C33H47NO4 — CID 139717005

IUPAC7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCc2ccccc2)c2ccc(OC)cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C33H47NO4/c1-4-6-8-10-12-17-23-34-30-25-28(36-3)21-22-29(30)31(38-26-27-19-15-14-16-20-27)32(33(34)35)37-24-18-13-11-9-7-5-2/h14-16,19-22,25H,4-13,17-18,23-24,26H2,1-3H3
InChIKeyDMKFDCLIYRUYFK-UHFFFAOYSA-N
MW521.74 g/mol
LogP8.69
Rot. Bonds19

About 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one

7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one (PubChem CID 139717005) has the molecular formula C33H47NO4 and a molecular weight of 521.74 g/mol. Its IUPAC name is 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
PubChem CID139717005
Molecular FormulaC33H47NO4
Molecular Weight521.74 g/mol
Exact Mass521.35
IUPAC Name7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCc2ccccc2)c2ccc(OC)cc2n(CCCCCCCC)c1=O
InChIInChI=1S/C33H47NO4/c1-4-6-8-10-12-17-23-34-30-25-28(36-3)21-22-29(30)31(38-26-27-19-15-14-16-20-27)32(33(34)35)37-24-18-13-11-9-7-5-2/h14-16,19-22,25H,4-13,17-18,23-24,26H2,1-3H3
InChIKeyDMKFDCLIYRUYFK-UHFFFAOYSA-N
XLogP8.69
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 58.69
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-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
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-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
4-butoxy-1-hexyl-3,7-dimethoxyquinolin-2-one
CID 139717994
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
4-hexoxy-1-hexyl-3-methoxy-7-octoxyquinolin-2-one
CID 139716997
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The IUPAC name of 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one (CID 139717005) is 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The canonical SMILES for 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one is CCCCCCCCOc1c(OCc2ccccc2)c2ccc(OC)cc2n(CCCCCCCC)c1=O.
What is the InChIKey of 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one?
The InChIKey is DMKFDCLIYRUYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO4/c1-4-6-8-10-12-17-23-34-30-25-28(36-3)21-22-29(30)31(38-26-27-19-15-14-16-20-27)32(33(34)35)37-24-18-13-11-9-7-5-2/h14-16,19-22,25H,4-13,17-18,23-24,26H2,1-3H3.
What are the key properties of 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one?
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one has a molecular weight of 521.74 g/mol, XLogP of 8.69, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139717005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).