3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid

C23H24N2O3 — CID 126192654

IUPAC3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3C)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-5-28-20-11-9-19(10-12-20)25-15(2)13-18(17(25)4)14-24-22-8-6-7-21(16(22)3)23(26)27/h6-14H,5H2,1-4H3,(H,26,27)/b24-14+
InChIKeyBQFSGSTYWDCDLO-ZVHZXABRSA-N
MW376.46 g/mol
LogP5.25
Rot. Bonds6

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

3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid (PubChem CID 126192654) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
PubChem CID126192654
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3C)c2C)cc1
InChIInChI=1S/C23H24N2O3/c1-5-28-20-11-9-19(10-12-20)25-15(2)13-18(17(25)4)14-24-22-8-6-7-21(16(22)3)23(26)27/h6-14H,5H2,1-4H3,(H,26,27)/b24-14+
InChIKeyBQFSGSTYWDCDLO-ZVHZXABRSA-N
XLogP5.25
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
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

2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
CID 126193394
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-2-nitrophenyl)methanimine
CID 126193815
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 126192881
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-pyridin-3-ylmethanimine
CID 126194521
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(6-methoxy-3-pyridinyl)methanimine
CID 126193368
N'-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 94833446
4-[3-[(Z)-[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 133240804
ethyl 3-[3-[(2-hydroxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 23880985
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitrobenzamide
CID 8014632

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid (CID 126192654) is 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid is CCOc1ccc(-n2c(C)cc(/C=N/c3cccc(C(=O)O)c3C)c2C)cc1.
What is the InChIKey of 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid?
The InChIKey is BQFSGSTYWDCDLO-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-5-28-20-11-9-19(10-12-20)25-15(2)13-18(17(25)4)14-24-22-8-6-7-21(16(22)3)23(26)27/h6-14H,5H2,1-4H3,(H,26,27)/b24-14+.
What are the key properties of 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid?
3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid has a molecular weight of 376.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid is sourced from PubChem (CID 126192654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).