3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid

C44H67NO5 — CID 58852603

IUPAC3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCCCCCCCCCCC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H67NO5/c1-2-3-4-5-6-7-8-9-12-15-18-22-29-40(36-42(47)48)44(50)45-35-26-20-17-14-11-10-13-16-19-25-30-41(46)37-31-33-39(34-32-37)43(49)38-27-23-21-24-28-38/h21,23-24,27-28,31-34,40H,2-20,22,25-26,29-30,35-36H2,1H3,(H,45,50)(H,47,48)
InChIKeyJKLJSNKVBZUCHI-UHFFFAOYSA-N
MW690.02 g/mol
LogP11.69
Rot. Bonds32

About 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid

3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid (PubChem CID 58852603) has the molecular formula C44H67NO5 and a molecular weight of 690.02 g/mol. Its IUPAC name is 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid.

Molecular Properties

Compound Name3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
PubChem CID58852603
Molecular FormulaC44H67NO5
Molecular Weight690.02 g/mol
Exact Mass689.50
IUPAC Name3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCCCCCCCCCCC(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H67NO5/c1-2-3-4-5-6-7-8-9-12-15-18-22-29-40(36-42(47)48)44(50)45-35-26-20-17-14-11-10-13-16-19-25-30-41(46)37-31-33-39(34-32-37)43(49)38-27-23-21-24-28-38/h21,23-24,27-28,31-34,40H,2-20,22,25-26,29-30,35-36H2,1H3,(H,45,50)(H,47,48)
InChIKeyJKLJSNKVBZUCHI-UHFFFAOYSA-N
XLogP11.69
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.02
LogP ≤ 511.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylheptadecan-1-one
CID 577626
3-(3-sulfanylpropylcarbamoyl)pentadecanoic acid
CID 139947020
6-(2-butyloctanoylamino)hexanoic acid
CID 175445274
[6-(carboxymethyl)-5-oxooctadecyl]-tris[3-[2-(carboxymethyl)tetradecanoylamino]propyl]azanium
CID 159791762
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
N-octadecyl-2-octylicosanamide
CID 154636535
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
3-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]nonadecanoic acid
CID 23211096
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084
3-amino-1-phenyloctadecan-1-one
CID 54040118
1-[4-(4-bromobenzoyl)phenyl]nonan-1-one
CID 158169375
18-methyl-1-phenylnonadecan-1-one
CID 141198244

Frequently Asked Questions

What is the IUPAC name of 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid?
The IUPAC name of 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid (CID 58852603) is 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid.
What is the SMILES notation for 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid?
The canonical SMILES for 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid is CCCCCCCCCCCCCCC(CC(=O)O)C(=O)NCCCCCCCCCCCCC(=O)c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid?
The InChIKey is JKLJSNKVBZUCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67NO5/c1-2-3-4-5-6-7-8-9-12-15-18-22-29-40(36-42(47)48)44(50)45-35-26-20-17-14-11-10-13-16-19-25-30-41(46)37-31-33-39(34-32-37)43(49)38-27-23-21-24-28-38/h21,23-24,27-28,31-34,40H,2-20,22,25-26,29-30,35-36H2,1H3,(H,45,50)(H,47,48).
What are the key properties of 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid?
3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid has a molecular weight of 690.02 g/mol, XLogP of 11.69, 32 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[13-(4-benzoylphenyl)-13-oxotridecyl]carbamoyl]heptadecanoic acid is sourced from PubChem (CID 58852603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).