4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one

C28H37NO4 — CID 139718526

IUPAC4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C28H37NO4/c1-3-5-7-8-9-13-19-32-27-26(31-18-6-4-2)24-17-16-23(20-25(24)29-28(27)30)33-21-22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3,(H,29,30)
InChIKeyCMMHILFUFWLYNI-UHFFFAOYSA-N
MW451.61 g/mol
LogP7.03
Rot. Bonds15

About 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one

4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one (PubChem CID 139718526) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
PubChem CID139718526
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one
SMILESCCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2[nH]c1=O
InChIInChI=1S/C28H37NO4/c1-3-5-7-8-9-13-19-32-27-26(31-18-6-4-2)24-17-16-23(20-25(24)29-28(27)30)33-21-22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3,(H,29,30)
InChIKeyCMMHILFUFWLYNI-UHFFFAOYSA-N
XLogP7.03
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-4-hexoxy-7-hydroxy-1H-quinolin-2-one
CID 139716948
4-butoxy-7-hydroxy-3-octoxy-1H-quinolin-2-one
CID 139718292
4-butoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718339
4-butoxy-3-hexoxy-1-methyl-7-phenylmethoxyquinolin-2-one
CID 139718009
3-hydroxy-4-methoxy-7-octoxy-1H-quinolin-2-one
CID 139717151
1-methyl-3-octoxy-4,7-bis(phenylmethoxy)quinolin-2-one
CID 139718256
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
4-hexoxy-1-hexyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718175
(4-methoxy-2-oxo-7-phenylmethoxy-1H-quinolin-3-yl) acetate
CID 139716952
1-butyl-4-hexoxy-3,7-bis(phenylmethoxy)quinolin-2-one
CID 139718064
3-methoxy-4-phenylmethoxy-7-propan-2-yloxy-1H-quinolin-2-one
CID 139717954
4-methoxy-1-methyl-3-octoxy-7-phenylmethoxyquinolin-2-one
CID 139718194

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one?
The IUPAC name of 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one (CID 139718526) is 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one.
What is the SMILES notation for 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one?
The canonical SMILES for 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one is CCCCCCCCOc1c(OCCCC)c2ccc(OCc3ccccc3)cc2[nH]c1=O.
What is the InChIKey of 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one?
The InChIKey is CMMHILFUFWLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-3-5-7-8-9-13-19-32-27-26(31-18-6-4-2)24-17-16-23(20-25(24)29-28(27)30)33-21-22-14-11-10-12-15-22/h10-12,14-17,20H,3-9,13,18-19,21H2,1-2H3,(H,29,30).
What are the key properties of 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one?
4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 451.61 g/mol, XLogP of 7.03, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-octoxy-7-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 139718526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).