44-anilino-44-oxotetratetracontanoic acid

C50H91NO3 — CID 152661091

IUPAC44-anilino-44-oxotetratetracontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C50H91NO3/c52-49(51-48-44-40-39-41-45-48)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52)(H,53,54)
InChIKeyZJOKEINIDPIRKM-UHFFFAOYSA-N
MW754.28 g/mol
LogP17.09
Rot. Bonds44

About 44-anilino-44-oxotetratetracontanoic acid

44-anilino-44-oxotetratetracontanoic acid (PubChem CID 152661091) has the molecular formula C50H91NO3 and a molecular weight of 754.28 g/mol. Its IUPAC name is 44-anilino-44-oxotetratetracontanoic acid.

Molecular Properties

Compound Name44-anilino-44-oxotetratetracontanoic acid
PubChem CID152661091
Molecular FormulaC50H91NO3
Molecular Weight754.28 g/mol
Exact Mass753.70
IUPAC Name44-anilino-44-oxotetratetracontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1
InChIInChI=1S/C50H91NO3/c52-49(51-48-44-40-39-41-45-48)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52)(H,53,54)
InChIKeyZJOKEINIDPIRKM-UHFFFAOYSA-N
XLogP17.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.28
LogP ≤ 517.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
N-phenylheptatetracontanamide
CID 150503307
7-bromo-N-phenylheptanamide
CID 11266084
8-oxo-N-phenyloctanamide
CID 15739209
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
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6-formamido-N-phenylhexanamide
CID 156509815

Frequently Asked Questions

What is the IUPAC name of 44-anilino-44-oxotetratetracontanoic acid?
The IUPAC name of 44-anilino-44-oxotetratetracontanoic acid (CID 152661091) is 44-anilino-44-oxotetratetracontanoic acid.
What is the SMILES notation for 44-anilino-44-oxotetratetracontanoic acid?
The canonical SMILES for 44-anilino-44-oxotetratetracontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccccc1.
What is the InChIKey of 44-anilino-44-oxotetratetracontanoic acid?
The InChIKey is ZJOKEINIDPIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO3/c52-49(51-48-44-40-39-41-45-48)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52)(H,53,54).
What are the key properties of 44-anilino-44-oxotetratetracontanoic acid?
44-anilino-44-oxotetratetracontanoic acid has a molecular weight of 754.28 g/mol, XLogP of 17.09, 44 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 44-anilino-44-oxotetratetracontanoic acid is sourced from PubChem (CID 152661091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).