methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate

C15H12Br2ClNO2 — CID 102766655

IUPACmethyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(Br)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H12Br2ClNO2/c1-21-15(20)9-2-3-10(12(17)6-9)8-19-14-7-11(16)4-5-13(14)18/h2-7,19H,8H2,1H3
InChIKeyKZQKHLJXFUEZMY-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.26
Rot. Bonds4

About methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate

methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate (PubChem CID 102766655) has the molecular formula C15H12Br2ClNO2 and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
PubChem CID102766655
Molecular FormulaC15H12Br2ClNO2
Molecular Weight433.53 g/mol
Exact Mass430.89
IUPAC Namemethyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2cc(Br)ccc2Cl)c(Br)c1
InChIInChI=1S/C15H12Br2ClNO2/c1-21-15(20)9-2-3-10(12(17)6-9)8-19-14-7-11(16)4-5-13(14)18/h2-7,19H,8H2,1H3
InChIKeyKZQKHLJXFUEZMY-UHFFFAOYSA-N
XLogP5.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(2,5-dibromoanilino)methyl]benzoate
CID 102766576
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
methyl 3-bromo-4-[(3-chloro-2-fluoroanilino)methyl]benzoate
CID 102766487
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-[(3-bromo-4-methylphenyl)methylamino]-4-chlorobenzoate
CID 105401244
methyl 4-chloro-3-[(2,5-dimethylphenyl)methylamino]benzoate
CID 63441956
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-4-chlorobenzoate
CID 43714769
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 3-bromo-4-[(4-fluoroanilino)methyl]benzoate
CID 102766440

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate (CID 102766655) is methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate is COC(=O)c1ccc(CNc2cc(Br)ccc2Cl)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate?
The InChIKey is KZQKHLJXFUEZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClNO2/c1-21-15(20)9-2-3-10(12(17)6-9)8-19-14-7-11(16)4-5-13(14)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate?
methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate has a molecular weight of 433.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(5-bromo-2-chloroanilino)methyl]benzoate is sourced from PubChem (CID 102766655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).