3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid

C19H20BrNO4 — CID 2850941

IUPAC3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO4/c1-2-25-17-9-7-16(8-10-17)21-19(24)14(12-18(22)23)11-13-3-5-15(20)6-4-13/h3-10,14H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyCIWLJFIKROSRJT-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.12
Rot. Bonds8

About 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid

3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid (PubChem CID 2850941) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid
PubChem CID2850941
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid
SMILESCCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrNO4/c1-2-25-17-9-7-16(8-10-17)21-19(24)14(12-18(22)23)11-13-3-5-15(20)6-4-13/h3-10,14H,2,11-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyCIWLJFIKROSRJT-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid (CID 2850941) is 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid is CCOc1ccc(NC(=O)C(CC(=O)O)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid?
The InChIKey is CIWLJFIKROSRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-2-25-17-9-7-16(8-10-17)21-19(24)14(12-18(22)23)11-13-3-5-15(20)6-4-13/h3-10,14H,2,11-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid?
3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid has a molecular weight of 406.28 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-4-(4-ethoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 2850941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).