4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one

C36H53NO4 — CID 139718175

IUPAC4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCCCC)c2ccc(OCc3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C36H53NO4/c1-4-7-10-13-14-20-27-40-35-34(39-26-19-12-9-6-3)32-24-23-31(41-29-30-21-16-15-17-22-30)28-33(32)37(36(35)38)25-18-11-8-5-2/h15-17,21-24,28H,4-14,18-20,25-27,29H2,1-3H3
InChIKeyHLCALINVZSYLGB-UHFFFAOYSA-N
MW563.82 g/mol
LogP9.86
Rot. Bonds22

About 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one

4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one (PubChem CID 139718175) has the molecular formula C36H53NO4 and a molecular weight of 563.82 g/mol. Its IUPAC name is 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
PubChem CID139718175
Molecular FormulaC36H53NO4
Molecular Weight563.82 g/mol
Exact Mass563.40
IUPAC Name4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCCCOc1c(OCCCCCC)c2ccc(OCc3ccccc3)cc2n(CCCCCC)c1=O
InChIInChI=1S/C36H53NO4/c1-4-7-10-13-14-20-27-40-35-34(39-26-19-12-9-6-3)32-24-23-31(41-29-30-21-16-15-17-22-30)28-33(32)37(36(35)38)25-18-11-8-5-2/h15-17,21-24,28H,4-14,18-20,25-27,29H2,1-3H3
InChIKeyHLCALINVZSYLGB-UHFFFAOYSA-N
XLogP9.86
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
3-butoxy-1-butyl-4-(3-methylbut-2-enoxy)-7-phenylmethoxyquinolin-2-one
CID 139718167
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

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one (CID 139718175) is 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one is CCCCCCCCOc1c(OCCCCCC)c2ccc(OCc3ccccc3)cc2n(CCCCCC)c1=O.
What is the InChIKey of 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
The InChIKey is HLCALINVZSYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO4/c1-4-7-10-13-14-20-27-40-35-34(39-26-19-12-9-6-3)32-24-23-31(41-29-30-21-16-15-17-22-30)28-33(32)37(36(35)38)25-18-11-8-5-2/h15-17,21-24,28H,4-14,18-20,25-27,29H2,1-3H3.
What are the key properties of 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one?
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one has a molecular weight of 563.82 g/mol, XLogP of 9.86, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).