2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide

C29H50ClNO4 — CID 24740321

IUPAC2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C29H50ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(33)28(34)25(21-32)31-29(35)27(22(2)3)23-17-19-24(30)20-18-23/h17-20,22,25-28,32-34H,4-16,21H2,1-3H3,(H,31,35)/t25-,26+,27?,28-/m0/s1
InChIKeyCQGNLYAGOCFHPC-SHDBXLOZSA-N
MW512.18 g/mol
LogP6.37
Rot. Bonds20

About 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide

2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide (PubChem CID 24740321) has the molecular formula C29H50ClNO4 and a molecular weight of 512.18 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
PubChem CID24740321
Molecular FormulaC29H50ClNO4
Molecular Weight512.18 g/mol
Exact Mass511.34
IUPAC Name2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C29H50ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(33)28(34)25(21-32)31-29(35)27(22(2)3)23-17-19-24(30)20-18-23/h17-20,22,25-28,32-34H,4-16,21H2,1-3H3,(H,31,35)/t25-,26+,27?,28-/m0/s1
InChIKeyCQGNLYAGOCFHPC-SHDBXLOZSA-N
XLogP6.37
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.18
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide with MolForge

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Related Compounds

2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetratriacontanamide
CID 138228294
(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
CID 172866804
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)tetradecanamide
CID 138161048
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
CID 138177247
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
CID 138212924
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
CID 138251637
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hentriacontanamide
CID 171119537
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]decanamide
CID 172866735
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)pentatriacontanamide
CID 138278438
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
CID 138120768
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
CID 102003015

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide?
The IUPAC name of 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide (CID 24740321) is 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide?
The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide?
The InChIKey is CQGNLYAGOCFHPC-SHDBXLOZSA-N. The full InChI is InChI=1S/C29H50ClNO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(33)28(34)25(21-32)31-29(35)27(22(2)3)23-17-19-24(30)20-18-23/h17-20,22,25-28,32-34H,4-16,21H2,1-3H3,(H,31,35)/t25-,26+,27?,28-/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide?
2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide has a molecular weight of 512.18 g/mol, XLogP of 6.37, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methyl-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]butanamide is sourced from PubChem (CID 24740321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).