4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid

C38H43NO4S — CID 67659332

IUPAC4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid
SMILESCCCc1ccc(C(Sc2ccc(C(=O)Nc3ccc(OCCCC(=O)O)cc3)c(C)c2C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H43NO4S/c1-5-8-28-11-15-30(16-12-28)37(31-17-13-29(9-6-2)14-18-31)44-35-24-23-34(26(3)27(35)4)38(42)39-32-19-21-33(22-20-32)43-25-7-10-36(40)41/h11-24,37H,5-10,25H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyLVFQQADUVAMIAO-UHFFFAOYSA-N
MW609.83 g/mol
LogP9.59
Rot. Bonds15

About 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid

4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid (PubChem CID 67659332) has the molecular formula C38H43NO4S and a molecular weight of 609.83 g/mol. Its IUPAC name is 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid
PubChem CID67659332
Molecular FormulaC38H43NO4S
Molecular Weight609.83 g/mol
Exact Mass609.29
IUPAC Name4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid
SMILESCCCc1ccc(C(Sc2ccc(C(=O)Nc3ccc(OCCCC(=O)O)cc3)c(C)c2C)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C38H43NO4S/c1-5-8-28-11-15-30(16-12-28)37(31-17-13-29(9-6-2)14-18-31)44-35-24-23-34(26(3)27(35)4)38(42)39-32-19-21-33(22-20-32)43-25-7-10-36(40)41/h11-24,37H,5-10,25H2,1-4H3,(H,39,42)(H,40,41)
InChIKeyLVFQQADUVAMIAO-UHFFFAOYSA-N
XLogP9.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 59.59
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

4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
N-(4-butoxyphenyl)-2-[[2-[(4-butoxyphenyl)carbamoyl]phenyl]disulfanyl]benzamide
CID 15165551
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
2,4-dimethyl-N-(4-propylphenyl)benzamide
CID 42237293
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
4-[4-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]phenoxy]butanoic acid
CID 120530746
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
CID 120530788
4-[4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]phenoxy]butanoic acid
CID 120530769
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid (CID 67659332) is 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid is CCCc1ccc(C(Sc2ccc(C(=O)Nc3ccc(OCCCC(=O)O)cc3)c(C)c2C)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid?
The InChIKey is LVFQQADUVAMIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO4S/c1-5-8-28-11-15-30(16-12-28)37(31-17-13-29(9-6-2)14-18-31)44-35-24-23-34(26(3)27(35)4)38(42)39-32-19-21-33(22-20-32)43-25-7-10-36(40)41/h11-24,37H,5-10,25H2,1-4H3,(H,39,42)(H,40,41).
What are the key properties of 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid?
4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid has a molecular weight of 609.83 g/mol, XLogP of 9.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[bis(4-propylphenyl)methylsulfanyl]-2,3-dimethylbenzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 67659332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).