1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate

C34H35BrCl4N2O4 — CID 167547557

IUPAC1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate
SMILESCC(C)c1cccc(Br)c1.COC(=O)c1c(Cl)ccc(N)c1Cl.COC(=O)c1c(Cl)ccc(Nc2cccc(C(C)C)c2)c1Cl
InChIInChI=1S/C17H17Cl2NO2.C9H11Br.C8H7Cl2NO2/c1-10(2)11-5-4-6-12(9-11)20-14-8-7-13(18)15(16(14)19)17(21)22-3;1-7(2)8-4-3-5-9(10)6-8;1-13-8(12)6-4(9)2-3-5(11)7(6)10/h4-10,20H,1-3H3;3-7H,1-2H3;2-3H,11H2,1H3
InChIKeyBZGXMXCXADLGAN-UHFFFAOYSA-N
MW757.38 g/mol
LogP11.58
Rot. Bonds6

About 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate

1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate (PubChem CID 167547557) has the molecular formula C34H35BrCl4N2O4 and a molecular weight of 757.38 g/mol. Its IUPAC name is 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate.

Molecular Properties

Compound Name1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate
PubChem CID167547557
Molecular FormulaC34H35BrCl4N2O4
Molecular Weight757.38 g/mol
Exact Mass754.05
IUPAC Name1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate
SMILESCC(C)c1cccc(Br)c1.COC(=O)c1c(Cl)ccc(N)c1Cl.COC(=O)c1c(Cl)ccc(Nc2cccc(C(C)C)c2)c1Cl
InChIInChI=1S/C17H17Cl2NO2.C9H11Br.C8H7Cl2NO2/c1-10(2)11-5-4-6-12(9-11)20-14-8-7-13(18)15(16(14)19)17(21)22-3;1-7(2)8-4-3-5-9(10)6-8;1-13-8(12)6-4(9)2-3-5(11)7(6)10/h4-10,20H,1-3H3;3-7H,1-2H3;2-3H,11H2,1H3
InChIKeyBZGXMXCXADLGAN-UHFFFAOYSA-N
XLogP11.58
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.38
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate?
The IUPAC name of 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate (CID 167547557) is 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate.
What is the SMILES notation for 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate?
The canonical SMILES for 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate is CC(C)c1cccc(Br)c1.COC(=O)c1c(Cl)ccc(N)c1Cl.COC(=O)c1c(Cl)ccc(Nc2cccc(C(C)C)c2)c1Cl.
What is the InChIKey of 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate?
The InChIKey is BZGXMXCXADLGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2.C9H11Br.C8H7Cl2NO2/c1-10(2)11-5-4-6-12(9-11)20-14-8-7-13(18)15(16(14)19)17(21)22-3;1-7(2)8-4-3-5-9(10)6-8;1-13-8(12)6-4(9)2-3-5(11)7(6)10/h4-10,20H,1-3H3;3-7H,1-2H3;2-3H,11H2,1H3.
What are the key properties of 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate?
1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate has a molecular weight of 757.38 g/mol, XLogP of 11.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-ylbenzene;methyl 3-amino-2,6-dichlorobenzoate;methyl 2,6-dichloro-3-(3-propan-2-ylanilino)benzoate is sourced from PubChem (CID 167547557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).