(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate

C18H18BrNO4 — CID 7021289

IUPAC(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate
SMILESCOc1ccc(C[NH2+][C@H](CC(=O)c2ccc(Br)cc2)C(=O)[O-])cc1
InChIInChI=1S/C18H18BrNO4/c1-24-15-8-2-12(3-9-15)11-20-16(18(22)23)10-17(21)13-4-6-14(19)7-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTWCOTRAOVBMTGI-MRXNPFEDSA-N
MW392.25 g/mol
LogP0.91
Rot. Bonds8

About (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate

(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate (PubChem CID 7021289) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate
PubChem CID7021289
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate
SMILESCOc1ccc(C[NH2+][C@H](CC(=O)c2ccc(Br)cc2)C(=O)[O-])cc1
InChIInChI=1S/C18H18BrNO4/c1-24-15-8-2-12(3-9-15)11-20-16(18(22)23)10-17(21)13-4-6-14(19)7-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTWCOTRAOVBMTGI-MRXNPFEDSA-N
XLogP0.91
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate
CID 7104191
(4-bromophenyl)methyl 2-(4-bromophenyl)-4-(4-methoxyphenyl)-4-oxobutanoate
CID 102105843
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(4-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504597
2-(4-bromophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 108798758
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(2S)-2-(benzylazaniumyl)-4-(4-cyclohexylphenyl)-4-oxobutanoate
CID 7034999
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate (CID 7021289) is (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate is COc1ccc(C[NH2+][C@H](CC(=O)c2ccc(Br)cc2)C(=O)[O-])cc1.
What is the InChIKey of (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate?
The InChIKey is TWCOTRAOVBMTGI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-24-15-8-2-12(3-9-15)11-20-16(18(22)23)10-17(21)13-4-6-14(19)7-5-13/h2-9,16,20H,10-11H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate has a molecular weight of 392.25 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7021289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).