[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate

C19H19Cl2NO3 — CID 122188993

IUPAC[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C
InChIInChI=1S/C19H19Cl2NO3/c1-11(23)25-17-8-6-13(10-15(17)19(2,3)4)22-18(24)14-7-5-12(20)9-16(14)21/h5-10H,1-4H3,(H,22,24)
InChIKeyPDUAMMSKAKDSKY-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.47
Rot. Bonds3

About [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate

[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate (PubChem CID 122188993) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate
PubChem CID122188993
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Name[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C
InChIInChI=1S/C19H19Cl2NO3/c1-11(23)25-17-8-6-13(10-15(17)19(2,3)4)22-18(24)14-7-5-12(20)9-16(14)21/h5-10H,1-4H3,(H,22,24)
InChIKeyPDUAMMSKAKDSKY-UHFFFAOYSA-N
XLogP5.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
N-(2-tert-butyl-4-pyridinyl)-2,4-dichlorobenzamide
CID 110443054
2,4-dichloro-N-[4-(methanesulfonamido)-3-methoxyphenyl]benzamide
CID 37258917
2,4-dichloro-N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]benzamide
CID 42561530
2,4-dichloro-N-(4-sulfanylphenyl)benzamide
CID 143459356
2,4-dichloro-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 9203694
N-(5-acetamido-2-methylphenyl)-2,4-dichlorobenzamide
CID 3286740
[4-[[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4507669
2-chloro-N-(3-chloro-4-fluorophenyl)-4-methylbenzamide
CID 885992
2,4-dichloro-N-[4-[(3,5-dimethylbenzoyl)amino]phenyl]benzamide
CID 2206480
[4-chloro-2-(trifluoromethyl)phenyl] acetate
CID 118592870

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate?
The IUPAC name of [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate (CID 122188993) is [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate.
What is the SMILES notation for [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate?
The canonical SMILES for [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate?
The InChIKey is PDUAMMSKAKDSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-11(23)25-17-8-6-13(10-15(17)19(2,3)4)22-18(24)14-7-5-12(20)9-16(14)21/h5-10H,1-4H3,(H,22,24).
What are the key properties of [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate?
[2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate has a molecular weight of 380.27 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-[(2,4-dichlorobenzoyl)amino]phenyl] acetate is sourced from PubChem (CID 122188993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).