[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate

C19H19Cl2NO3 — CID 2535262

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO3/c1-19(2,3)13-5-7-14(8-6-13)22-17(23)11-25-18(24)12-4-9-15(20)16(21)10-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyPSGRAEBFOXZSTP-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.09
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate

[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate (PubChem CID 2535262) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
PubChem CID2535262
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO3/c1-19(2,3)13-5-7-14(8-6-13)22-17(23)11-25-18(24)12-4-9-15(20)16(21)10-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyPSGRAEBFOXZSTP-UHFFFAOYSA-N
XLogP5.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate with MolForge

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Related Compounds

[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541303
[2-(4-tert-butylanilino)-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 7647754
[2-(4-tert-butylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8528824
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate (CID 2535262) is [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
The InChIKey is PSGRAEBFOXZSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-19(2,3)13-5-7-14(8-6-13)22-17(23)11-25-18(24)12-4-9-15(20)16(21)10-12/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate?
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate has a molecular weight of 380.27 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 2535262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).