1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one

C31H39NO3 — CID 134597004

IUPAC1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
SMILESC=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C31H39NO3/c1-3-27(33)17-12-10-8-6-4-5-7-9-11-15-23-35-28-21-19-25(20-22-28)29-24-26-16-13-14-18-30(26)32(2)31(29)34/h3,13-14,16,18-22,24H,1,4-12,15,17,23H2,2H3
InChIKeyZZMWGMZCAMUJED-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.63
Rot. Bonds16

About 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one

1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one (PubChem CID 134597004) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
PubChem CID134597004
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
SMILESC=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(C)c2=O)cc1
InChIInChI=1S/C31H39NO3/c1-3-27(33)17-12-10-8-6-4-5-7-9-11-15-23-35-28-21-19-25(20-22-28)29-24-26-16-13-14-18-30(26)32(2)31(29)34/h3,13-14,16,18-22,24H,1,4-12,15,17,23H2,2H3
InChIKeyZZMWGMZCAMUJED-UHFFFAOYSA-N
XLogP7.63
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one
CID 134597003
1-methyl-3-[4-(2-oxobut-3-enoxy)phenyl]quinolin-2-one
CID 145263310
[4,4-difluoro-7-[4-(1-methylindol-2-yl)phenoxy]heptyl] prop-2-enoate
CID 146391181
3-[4-(ethenoxymethoxy)phenyl]-1-methylquinoline-2-thione
CID 126640641
[4-(1-methylindol-2-yl)phenoxy]methyl prop-2-enoate
CID 153303390
3-(4-aminophenyl)-1-methylquinolin-2-one;ethane
CID 90778369
3-(2-oxo-3-phenyl-1-propan-2-ylquinolin-7-yl)oxypropyl prop-2-enoate
CID 134596988
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975
benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)
CID 66810622
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-hydroxy-1-methyl-3-phenylquinolin-2-one
CID 126596648
3-(furan-2-yl)-1-methylquinolin-2-one
CID 15733006

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one?
The IUPAC name of 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one (CID 134597004) is 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one.
What is the SMILES notation for 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one?
The canonical SMILES for 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one is C=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(C)c2=O)cc1.
What is the InChIKey of 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one?
The InChIKey is ZZMWGMZCAMUJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-3-27(33)17-12-10-8-6-4-5-7-9-11-15-23-35-28-21-19-25(20-22-28)29-24-26-16-13-14-18-30(26)32(2)31(29)34/h3,13-14,16,18-22,24H,1,4-12,15,17,23H2,2H3.
What are the key properties of 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one?
1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one has a molecular weight of 473.66 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one is sourced from PubChem (CID 134597004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).