(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate

C18H18BrNO4 — CID 1297481

IUPAC(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)10-11-18(22)24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyDSSWJWQDEUDNKB-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.92
Rot. Bonds7

About (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate

(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate (PubChem CID 1297481) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
PubChem CID1297481
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
SMILESCOc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)10-11-18(22)24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyDSSWJWQDEUDNKB-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
(4-bromophenyl)methyl 4-(2-methoxyanilino)-4-oxobutanoate
CID 1297873
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl 4-[(4-methoxybenzoyl)amino]benzoate
CID 1214009
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2358586
N'-(4-bromophenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947082
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588
3-phenylpropyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 4934277
4-(4-methoxyanilino)-4-oxobutanoyl chloride
CID 82041607
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The IUPAC name of (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate (CID 1297481) is (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The canonical SMILES for (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate is COc1ccc(NC(=O)CCC(=O)OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
The InChIKey is DSSWJWQDEUDNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-23-16-8-6-15(7-9-16)20-17(21)10-11-18(22)24-12-13-2-4-14(19)5-3-13/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate?
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate has a molecular weight of 392.25 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate is sourced from PubChem (CID 1297481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).