2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid

C22H25Cl2NO3 — CID 23544233

IUPAC2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid
SMILESCC(C)(C)N(CCCCc1ccccc1)C(=O)c1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C22H25Cl2NO3/c1-22(2,3)25(12-8-7-11-15-9-5-4-6-10-15)20(26)16-13-18(23)19(24)14-17(16)21(27)28/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,27,28)
InChIKeyJBSFBSOHQHZKKS-UHFFFAOYSA-N
MW422.35 g/mol
LogP5.96
Rot. Bonds7

About 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid

2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid (PubChem CID 23544233) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid
PubChem CID23544233
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid
SMILESCC(C)(C)N(CCCCc1ccccc1)C(=O)c1cc(Cl)c(Cl)cc1C(=O)O
InChIInChI=1S/C22H25Cl2NO3/c1-22(2,3)25(12-8-7-11-15-9-5-4-6-10-15)20(26)16-13-18(23)19(24)14-17(16)21(27)28/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,27,28)
InChIKeyJBSFBSOHQHZKKS-UHFFFAOYSA-N
XLogP5.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
4,5-Dichloro-2-(3-propoxy-piperidine-1-carbonyl)-benzoic acid
CID 646282
2-{[4-(2-Chlorobenzoyl)piperazin-1-yl]carbonyl}benzoic acid
CID 2050560
4,5-Dichloro-2-[(dibenzylamino)carbonyl]benzoic acid
CID 2913725
2-[Benzyl(methyl)carbamoyl]benzoic acid
CID 359327
2-[[3-[3-(3,4-dichlorophenyl)propylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 89489393
4,5-Dichloro-2-{[4-(ethoxycarbonyl)-1-piperazinyl]carbonyl}benzoic acid
CID 1080500
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529
3-(4-Chlorophenyl)-2-ethyl-3-hydroxy-1-isoindolinone
CID 395642
3-(4-Chlorophenyl)-3-hydroxy-2-propylisoindolin-1-one
CID 51349561
N-{(S)-1-[(S)-2-Carboxy-1-((S)-1-ethylcarbamoyl-3-methyl-butylcarbamoyl)-ethylcarbamoyl]-2-cyclohexyl-ethyl}-4,5-dichloro-phthalamic acid
CID 493904
4,5-Dichloro-2-(morpholin-4-ylcarbonyl)benzoic acid
CID 2261344

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid?
The IUPAC name of 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid (CID 23544233) is 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid?
The canonical SMILES for 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid is CC(C)(C)N(CCCCc1ccccc1)C(=O)c1cc(Cl)c(Cl)cc1C(=O)O.
What is the InChIKey of 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid?
The InChIKey is JBSFBSOHQHZKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-22(2,3)25(12-8-7-11-15-9-5-4-6-10-15)20(26)16-13-18(23)19(24)14-17(16)21(27)28/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid?
2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid has a molecular weight of 422.35 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(4-phenylbutyl)carbamoyl]-4,5-dichlorobenzoic acid is sourced from PubChem (CID 23544233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).