4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid

C22H22N2O2 — CID 94845447

IUPAC4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
SMILESCc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c1
InChIInChI=1S/C22H22N2O2/c1-14-9-15(2)11-21(10-14)24-16(3)12-19(17(24)4)13-23-20-7-5-18(6-8-20)22(25)26/h5-13H,1-4H3,(H,25,26)/b23-13+
InChIKeyDZNGGIZLJGBEPO-YDZHTSKRSA-N
MW346.43 g/mol
LogP5.16
Rot. Bonds4

About 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid

4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid (PubChem CID 94845447) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
PubChem CID94845447
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
SMILESCc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c1
InChIInChI=1S/C22H22N2O2/c1-14-9-15(2)11-21(10-14)24-16(3)12-19(17(24)4)13-23-20-7-5-18(6-8-20)22(25)26/h5-13H,1-4H3,(H,25,26)/b23-13+
InChIKeyDZNGGIZLJGBEPO-YDZHTSKRSA-N
XLogP5.16
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 780818
1-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-ethylphenyl)methanimine
CID 94845458
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
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 1277785
4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenol
CID 1275213
N-(4-tert-butylphenyl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanimine
CID 3123643
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
2-[3-[(4-chlorophenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126209131
3-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 6979232
3-[[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 25040269

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid (CID 94845447) is 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid is Cc1cc(C)cc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c1.
What is the InChIKey of 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The InChIKey is DZNGGIZLJGBEPO-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-14-9-15(2)11-21(10-14)24-16(3)12-19(17(24)4)13-23-20-7-5-18(6-8-20)22(25)26/h5-13H,1-4H3,(H,25,26)/b23-13+.
What are the key properties of 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid has a molecular weight of 346.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 94845447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).