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

C35H47NO3 — CID 134597003

IUPAC3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one
SMILESC=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(CCCCC)c2=O)cc1
InChIInChI=1S/C35H47NO3/c1-3-5-17-26-36-34-21-16-15-19-30(34)28-33(35(36)38)29-22-24-32(25-23-29)39-27-18-13-11-9-7-6-8-10-12-14-20-31(37)4-2/h4,15-16,19,21-25,28H,2-3,5-14,17-18,20,26-27H2,1H3
InChIKeyRCHIMYYSSJACCQ-UHFFFAOYSA-N
MW529.77 g/mol
LogP9.28
Rot. Bonds20

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

3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one (PubChem CID 134597003) has the molecular formula C35H47NO3 and a molecular weight of 529.77 g/mol. Its IUPAC name is 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one.

Molecular Properties

Compound Name3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one
PubChem CID134597003
Molecular FormulaC35H47NO3
Molecular Weight529.77 g/mol
Exact Mass529.36
IUPAC Name3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one
SMILESC=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(CCCCC)c2=O)cc1
InChIInChI=1S/C35H47NO3/c1-3-5-17-26-36-34-21-16-15-19-30(34)28-33(35(36)38)29-22-24-32(25-23-29)39-27-18-13-11-9-7-6-8-10-12-14-20-31(37)4-2/h4,15-16,19,21-25,28H,2-3,5-14,17-18,20,26-27H2,1H3
InChIKeyRCHIMYYSSJACCQ-UHFFFAOYSA-N
XLogP9.28
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 59.28
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

1-methyl-3-[4-(13-oxopentadec-14-enoxy)phenyl]quinolin-2-one
CID 134597004
1-methyl-3-[4-(2-oxobut-3-enoxy)phenyl]quinolin-2-one
CID 145263310
ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
CID 13180335
2,2-dimethylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263302
2-methylbutanoic acid;3-[4-(2-methylbutan-2-yloxy)phenyl]-1-pentylquinolin-2-one
CID 145263290
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
3-[9,9-bis(4-decoxyphenyl)-7-(9-octylcarbazol-3-yl)fluoren-2-yl]-9-octylcarbazole
CID 59724439
1-ethenyl-2-(4-tetradecoxyphenyl)benzene
CID 102407772
dioctyl benzene-1,2-dicarboxylate;5-phenoxypent-1-en-3-one
CID 174557050
1-hexyl-3,4-dihydroxy-7-octoxyquinolin-2-one
CID 139718059
1-(4-hexoxyphenyl)-9-methylcarbazole
CID 175494654
3,4-dihydroxy-7-octoxy-1-octylquinolin-2-one
CID 139718130

Frequently Asked Questions

What is the IUPAC name of 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one?
The IUPAC name of 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one (CID 134597003) is 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one.
What is the SMILES notation for 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one?
The canonical SMILES for 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one is C=CC(=O)CCCCCCCCCCCCOc1ccc(-c2cc3ccccc3n(CCCCC)c2=O)cc1.
What is the InChIKey of 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one?
The InChIKey is RCHIMYYSSJACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47NO3/c1-3-5-17-26-36-34-21-16-15-19-30(34)28-33(35(36)38)29-22-24-32(25-23-29)39-27-18-13-11-9-7-6-8-10-12-14-20-31(37)4-2/h4,15-16,19,21-25,28H,2-3,5-14,17-18,20,26-27H2,1H3.
What are the key properties of 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one?
3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one has a molecular weight of 529.77 g/mol, XLogP of 9.28, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(13-oxopentadec-14-enoxy)phenyl]-1-pentylquinolin-2-one is sourced from PubChem (CID 134597003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).