4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one

C27H35NO4 — CID 139718009

IUPAC4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C27H35NO4/c1-4-6-8-12-18-31-26-25(30-17-7-5-2)23-16-15-22(19-24(23)28(3)27(26)29)32-20-21-13-10-9-11-14-21/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3
InChIKeyRCYPDMQITZLACD-UHFFFAOYSA-N
MW437.58 g/mol
LogP6.26
Rot. Bonds13

About 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one

4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one (PubChem CID 139718009) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
PubChem CID139718009
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
SMILESCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C27H35NO4/c1-4-6-8-12-18-31-26-25(30-17-7-5-2)23-16-15-22(19-24(23)28(3)27(26)29)32-20-21-13-10-9-11-14-21/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3
InChIKeyRCYPDMQITZLACD-UHFFFAOYSA-N
XLogP6.26
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 56.26
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-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
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
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
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139717934
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
4-butoxy-3-hexoxy-7-methoxy-1-methylquinolin-2-one
CID 139717572
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-methoxy-1-methyl-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718000

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one?
The IUPAC name of 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one (CID 139718009) is 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one.
What is the SMILES notation for 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one?
The canonical SMILES for 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one is CCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one?
The InChIKey is RCYPDMQITZLACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-4-6-8-12-18-31-26-25(30-17-7-5-2)23-16-15-22(19-24(23)28(3)27(26)29)32-20-21-13-10-9-11-14-21/h9-11,13-16,19H,4-8,12,17-18,20H2,1-3H3.
What are the key properties of 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one?
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one has a molecular weight of 437.58 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one is sourced from PubChem (CID 139718009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).