methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate

C19H19BrClNO3 — CID 68602620

IUPACmethyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1N(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H19BrClNO3/c1-22(19(24)14-10-11-16(21)15(20)12-14)17-8-4-3-6-13(17)7-5-9-18(23)25-2/h3-4,6,8,10-12H,5,7,9H2,1-2H3
InChIKeyIHXMIBMUOZFZLK-UHFFFAOYSA-N
MW424.72 g/mol
LogP4.87
Rot. Bonds6

About methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate

methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate (PubChem CID 68602620) has the molecular formula C19H19BrClNO3 and a molecular weight of 424.72 g/mol. Its IUPAC name is methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate
PubChem CID68602620
Molecular FormulaC19H19BrClNO3
Molecular Weight424.72 g/mol
Exact Mass423.02
IUPAC Namemethyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate
SMILESCOC(=O)CCCc1ccccc1N(C)C(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C19H19BrClNO3/c1-22(19(24)14-10-11-16(21)15(20)12-14)17-8-4-3-6-13(17)7-5-9-18(23)25-2/h3-4,6,8,10-12H,5,7,9H2,1-2H3
InChIKeyIHXMIBMUOZFZLK-UHFFFAOYSA-N
XLogP4.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate?
The IUPAC name of methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate (CID 68602620) is methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate.
What is the SMILES notation for methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate?
The canonical SMILES for methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate is COC(=O)CCCc1ccccc1N(C)C(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate?
The InChIKey is IHXMIBMUOZFZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO3/c1-22(19(24)14-10-11-16(21)15(20)12-14)17-8-4-3-6-13(17)7-5-9-18(23)25-2/h3-4,6,8,10-12H,5,7,9H2,1-2H3.
What are the key properties of methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate?
methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate has a molecular weight of 424.72 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-bromo-4-chlorobenzoyl)-methylamino]phenyl]butanoate is sourced from PubChem (CID 68602620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).