1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one

C33H39NO4 — CID 139718064

IUPAC1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCOc1c(OCc2ccccc2)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C33H39NO4/c1-3-5-7-14-22-36-31-29-20-19-28(37-24-26-15-10-8-11-16-26)23-30(29)34(21-6-4-2)33(35)32(31)38-25-27-17-12-9-13-18-27/h8-13,15-20,23H,3-7,14,21-22,24-25H2,1-2H3
InChIKeyJILJNNZABVKUQQ-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.92
Rot. Bonds15

About 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one

1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one (PubChem CID 139718064) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one.

Molecular Properties

Compound Name1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
PubChem CID139718064
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCCCOc1c(OCc2ccccc2)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C33H39NO4/c1-3-5-7-14-22-36-31-29-20-19-28(37-24-26-15-10-8-11-16-26)23-30(29)34(21-6-4-2)33(35)32(31)38-25-27-17-12-9-13-18-27/h8-13,15-20,23H,3-7,14,21-22,24-25H2,1-2H3
InChIKeyJILJNNZABVKUQQ-UHFFFAOYSA-N
XLogP7.92
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.92
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
7-butoxy-1-octyl-3,4-bis(phenylmethoxy)quinolin-2-one
CID 139717414
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
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
3-butoxy-7-hydroxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139718046
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
1-butyl-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hexoxy-7-phenylmethoxyquinolin-2-one
CID 139717098
7-butoxy-1-hexyl-4-hydroxy-3-phenylmethoxyquinolin-2-one
CID 139717726

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one?
The IUPAC name of 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one (CID 139718064) is 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one.
What is the SMILES notation for 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one?
The canonical SMILES for 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one is CCCCCCOc1c(OCc2ccccc2)c(=O)n(CCCC)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one?
The InChIKey is JILJNNZABVKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-3-5-7-14-22-36-31-29-20-19-28(37-24-26-15-10-8-11-16-26)23-30(29)34(21-6-4-2)33(35)32(31)38-25-27-17-12-9-13-18-27/h8-13,15-20,23H,3-7,14,21-22,24-25H2,1-2H3.
What are the key properties of 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one?
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one has a molecular weight of 513.68 g/mol, XLogP of 7.92, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one is sourced from PubChem (CID 139718064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).