3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate

C20H16BrN2O2- — CID 6979232

IUPAC3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
SMILESCc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25)/p-1/b22-12+
InChIKeyUQLMQNKMWQRKNG-WSDLNYQXSA-M
MW396.26 g/mol
LogP3.97
Rot. Bonds4

About 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate

3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate (PubChem CID 6979232) has the molecular formula C20H16BrN2O2- and a molecular weight of 396.26 g/mol. Its IUPAC name is 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate.

Molecular Properties

Compound Name3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
PubChem CID6979232
Molecular FormulaC20H16BrN2O2-
Molecular Weight396.26 g/mol
Exact Mass395.04
IUPAC Name3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
SMILESCc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25)/p-1/b22-12+
InChIKeyUQLMQNKMWQRKNG-WSDLNYQXSA-M
XLogP3.97
TPSA57.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
methyl 3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 25040336
1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 780818
4-[3-[(3-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25039922
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]methanimine
CID 2321774
3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
CID 7324929
4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenol
CID 1275213
ethyl 3-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]benzoate
CID 94845552
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 94845447
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
(E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 7063212
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The IUPAC name of 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate (CID 6979232) is 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate.
What is the SMILES notation for 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The canonical SMILES for 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate is Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The InChIKey is UQLMQNKMWQRKNG-WSDLNYQXSA-M. The full InChI is InChI=1S/C20H17BrN2O2/c1-13-10-16(12-22-18-5-3-4-15(11-18)20(24)25)14(2)23(13)19-8-6-17(21)7-9-19/h3-12H,1-2H3,(H,24,25)/p-1/b22-12+.
What are the key properties of 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate has a molecular weight of 396.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate is sourced from PubChem (CID 6979232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).