7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one

C35H43NO4 — CID 139717414

IUPAC7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(OCCCC)cc21
InChIInChI=1S/C35H43NO4/c1-3-5-7-8-9-16-23-36-32-25-30(38-24-6-4-2)21-22-31(32)33(39-26-28-17-12-10-13-18-28)34(35(36)37)40-27-29-19-14-11-15-20-29/h10-15,17-22,25H,3-9,16,23-24,26-27H2,1-2H3
InChIKeyXLQNDQGUMCHSLO-UHFFFAOYSA-N
MW541.73 g/mol
LogP8.70
Rot. Bonds17

About 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one

7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one (PubChem CID 139717414) has the molecular formula C35H43NO4 and a molecular weight of 541.73 g/mol. Its IUPAC name is 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one.

Molecular Properties

Compound Name7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
PubChem CID139717414
Molecular FormulaC35H43NO4
Molecular Weight541.73 g/mol
Exact Mass541.32
IUPAC Name7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(OCCCC)cc21
InChIInChI=1S/C35H43NO4/c1-3-5-7-8-9-16-23-36-32-25-30(38-24-6-4-2)21-22-31(32)33(39-26-28-17-12-10-13-18-28)34(35(36)37)40-27-29-19-14-11-15-20-29/h10-15,17-22,25H,3-9,16,23-24,26-27H2,1-2H3
InChIKeyXLQNDQGUMCHSLO-UHFFFAOYSA-N
XLogP8.70
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.73
LogP ≤ 58.70
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-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
7-butoxy-1-butyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717487
7-butoxy-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-octyl-3-phenylmethoxyquinolin-2-one
CID 139718562
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
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-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139717135

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one?
The IUPAC name of 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one (CID 139717414) is 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one.
What is the SMILES notation for 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one?
The canonical SMILES for 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one is CCCCCCCCn1c(=O)c(OCc2ccccc2)c(OCc2ccccc2)c2ccc(OCCCC)cc21.
What is the InChIKey of 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one?
The InChIKey is XLQNDQGUMCHSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO4/c1-3-5-7-8-9-16-23-36-32-25-30(38-24-6-4-2)21-22-31(32)33(39-26-28-17-12-10-13-18-28)34(35(36)37)40-27-29-19-14-11-15-20-29/h10-15,17-22,25H,3-9,16,23-24,26-27H2,1-2H3.
What are the key properties of 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one?
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one has a molecular weight of 541.73 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one is sourced from PubChem (CID 139717414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).