4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid

C20H18N2O2 — CID 50857736

IUPAC4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c1-14-8-9-17(20(23)24)11-19(14)21-12-16-10-15(2)22(13-16)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/b21-12+
InChIKeyLRHAWDLLFDKRIK-CIAFOILYSA-N
MW318.38 g/mol
LogP4.54
Rot. Bonds4

About 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid

4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid (PubChem CID 50857736) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid
PubChem CID50857736
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c1-14-8-9-17(20(23)24)11-19(14)21-12-16-10-15(2)22(13-16)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/b21-12+
InChIKeyLRHAWDLLFDKRIK-CIAFOILYSA-N
XLogP4.54
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
1-(5-methyl-1-phenylpyrrol-3-yl)-N-(2-methylsulfanylphenyl)methanimine
CID 50857772
ethyl 3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857831
4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]phenol
CID 50857504
N-(3-iodophenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
CID 50857501
1-(5-methyl-1-phenylpyrrol-3-yl)-N-(4-propan-2-ylphenyl)methanimine
CID 50857725
N-(4-methoxyphenyl)-1-(5-methyl-1-phenylpyrrol-3-yl)methanimine
CID 50857580
N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]aniline
CID 50857555
3-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]-4-methylbenzoic acid
CID 126391706
3-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzamide
CID 50857574
N-(2-bromophenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
CID 50857935
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-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid (CID 50857736) is 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1cc(C)n(-c2ccccc2)c1.
What is the InChIKey of 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid?
The InChIKey is LRHAWDLLFDKRIK-CIAFOILYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14-8-9-17(20(23)24)11-19(14)21-12-16-10-15(2)22(13-16)18-6-4-3-5-7-18/h3-13H,1-2H3,(H,23,24)/b21-12+.
What are the key properties of 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid?
4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid has a molecular weight of 318.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50857736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).