(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C20H18BrNO2 — CID 7275099

IUPAC(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C20H18BrNO2/c1-14-7-8-15(2)22(14)18-11-9-16(10-12-18)20(23)24-13-17-5-3-4-6-19(17)21/h3-12H,13H2,1-2H3
InChIKeyAOMDICCQCSQAEO-UHFFFAOYSA-N
MW384.27 g/mol
LogP5.21
Rot. Bonds4

About (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275099) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275099
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C20H18BrNO2/c1-14-7-8-15(2)22(14)18-11-9-16(10-12-18)20(23)24-13-17-5-3-4-6-19(17)21/h3-12H,13H2,1-2H3
InChIKeyAOMDICCQCSQAEO-UHFFFAOYSA-N
XLogP5.21
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
(2-bromophenyl)methyl 4-(diethylamino)benzoate
CID 174627665
(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
CID 82824669
(3-chlorophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275062
(2-bromophenyl)methyl 4-[(carbamoylamino)methyl]benzoate
CID 32959565
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 17260334
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
(2-bromophenyl)methyl 3-sulfanylbenzoate
CID 107019010
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-bromophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974692

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275099) is (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is AOMDICCQCSQAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-14-7-8-15(2)22(14)18-11-9-16(10-12-18)20(23)24-13-17-5-3-4-6-19(17)21/h3-12H,13H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 384.27 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).