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

C28H29NO4 — CID 139717135

IUPAC4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCOc1c(OCc2ccccc2)c(=O)n(C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C28H29NO4/c1-3-4-17-31-26-24-16-15-23(32-19-21-11-7-5-8-12-21)18-25(24)29(2)28(30)27(26)33-20-22-13-9-6-10-14-22/h5-16,18H,3-4,17,19-20H2,1-2H3
InChIKeyMIXSHQSQSNICJS-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.88
Rot. Bonds10

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

4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one (PubChem CID 139717135) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
PubChem CID139717135
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one
SMILESCCCCOc1c(OCc2ccccc2)c(=O)n(C)c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C28H29NO4/c1-3-4-17-31-26-24-16-15-23(32-19-21-11-7-5-8-12-21)18-25(24)29(2)28(30)27(26)33-20-22-13-9-6-10-14-22/h5-16,18H,3-4,17,19-20H2,1-2H3
InChIKeyMIXSHQSQSNICJS-UHFFFAOYSA-N
XLogP5.88
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.88
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

1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
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-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194
3-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
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
4-butoxy-1-hexyl-3-methoxy-7-phenylmethoxyquinolin-2-one
CID 139717303
7-methoxy-3-octoxy-1-octyl-4-phenylmethoxyquinolin-2-one
CID 139717005

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one?
The IUPAC name of 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one (CID 139717135) is 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one.
What is the SMILES notation for 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one?
The canonical SMILES for 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one is CCCCOc1c(OCc2ccccc2)c(=O)n(C)c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one?
The InChIKey is MIXSHQSQSNICJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-3-4-17-31-26-24-16-15-23(32-19-21-11-7-5-8-12-21)18-25(24)29(2)28(30)27(26)33-20-22-13-9-6-10-14-22/h5-16,18H,3-4,17,19-20H2,1-2H3.
What are the key properties of 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one?
4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one has a molecular weight of 443.54 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methyl-3,7-bis(phenylmethoxy)quinolin-2-one is sourced from PubChem (CID 139717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).