[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate

C24H26BrNO2 — CID 70554475

IUPAC[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C(=O)OCc2[nH]ccc2Cc2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C24H26BrNO2/c1-16(2)23(19-8-4-17(3)5-9-19)24(27)28-15-22-20(12-13-26-22)14-18-6-10-21(25)11-7-18/h4-13,16,23,26H,14-15H2,1-3H3
InChIKeyJBNGVAUCJJUXHJ-UHFFFAOYSA-N
MW440.38 g/mol
LogP6.16
Rot. Bonds7

About [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate

[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate (PubChem CID 70554475) has the molecular formula C24H26BrNO2 and a molecular weight of 440.38 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate
PubChem CID70554475
Molecular FormulaC24H26BrNO2
Molecular Weight440.38 g/mol
Exact Mass439.11
IUPAC Name[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate
SMILESCc1ccc(C(C(=O)OCc2[nH]ccc2Cc2ccc(Br)cc2)C(C)C)cc1
InChIInChI=1S/C24H26BrNO2/c1-16(2)23(19-8-4-17(3)5-9-19)24(27)28-15-22-20(12-13-26-22)14-18-6-10-21(25)11-7-18/h4-13,16,23,26H,14-15H2,1-3H3
InChIKeyJBNGVAUCJJUXHJ-UHFFFAOYSA-N
XLogP6.16
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate?
The IUPAC name of [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate (CID 70554475) is [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate.
What is the SMILES notation for [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate?
The canonical SMILES for [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate is Cc1ccc(C(C(=O)OCc2[nH]ccc2Cc2ccc(Br)cc2)C(C)C)cc1.
What is the InChIKey of [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate?
The InChIKey is JBNGVAUCJJUXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO2/c1-16(2)23(19-8-4-17(3)5-9-19)24(27)28-15-22-20(12-13-26-22)14-18-6-10-21(25)11-7-18/h4-13,16,23,26H,14-15H2,1-3H3.
What are the key properties of [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate?
[3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate has a molecular weight of 440.38 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methyl]-1H-pyrrol-2-yl]methyl 3-methyl-2-(4-methylphenyl)butanoate is sourced from PubChem (CID 70554475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).