3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid

C20H18N2O3 — CID 50856715

IUPAC3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(-n2c(C)ccc2/C=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H18N2O3/c1-14-6-7-18(22(14)17-8-10-19(25-2)11-9-17)13-21-16-5-3-4-15(12-16)20(23)24/h3-13H,1-2H3,(H,23,24)/b21-13+
InChIKeyYEGOTXPJWBYGLI-FYJGNVAPSA-N
MW334.38 g/mol
LogP4.24
Rot. Bonds5

About 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid

3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid (PubChem CID 50856715) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid
PubChem CID50856715
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid
SMILESCOc1ccc(-n2c(C)ccc2/C=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H18N2O3/c1-14-6-7-18(22(14)17-8-10-19(25-2)11-9-17)13-21-16-5-3-4-15(12-16)20(23)24/h3-13H,1-2H3,(H,23,24)/b21-13+
InChIKeyYEGOTXPJWBYGLI-FYJGNVAPSA-N
XLogP4.24
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methanimine
CID 50856867
N-(4-chlorophenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methanimine
CID 50856718
3-[(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]phenol
CID 50855881
1-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]-N-(4-morpholin-4-ylphenyl)methanimine
CID 50856664
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856591
3-[(2-methoxyphenyl)methylideneamino]benzoic acid
CID 961438
3-[(3,4-dimethoxyphenyl)methylideneamino]benzoic acid
CID 964852
1-[3-[(2,5-dimethoxyphenyl)methylideneamino]phenyl]ethanone
CID 874944
4-[2-[(3-ethoxycarbonylphenyl)iminomethyl]pyrrol-1-yl]benzoic acid
CID 126231982
3-[[6-[(3-carboxyphenyl)iminomethyl]-2-pyridinyl]methylideneamino]benzoic acid
CID 71292598
3-[(2,4-diethoxyphenyl)methylideneamino]benzoic acid
CID 23991610
2-fluoro-N-[(E)-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzamide
CID 50856631

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid?
The IUPAC name of 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid (CID 50856715) is 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid is COc1ccc(-n2c(C)ccc2/C=N/c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid?
The InChIKey is YEGOTXPJWBYGLI-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-6-7-18(22(14)17-8-10-19(25-2)11-9-17)13-21-16-5-3-4-15(12-16)20(23)24/h3-13H,1-2H3,(H,23,24)/b21-13+.
What are the key properties of 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid?
3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 50856715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).