methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate

C23H23ClN2O3 — CID 126192881

IUPACmethyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)c(Cl)c3)c2C)cc1
InChIInChI=1S/C23H23ClN2O3/c1-5-29-20-9-7-19(8-10-20)26-15(2)12-17(16(26)3)14-25-18-6-11-21(22(24)13-18)23(27)28-4/h6-14H,5H2,1-4H3/b25-14+
InChIKeyFTJOHWVFBKHTHH-AFUMVMLFSA-N
MW410.90 g/mol
LogP5.68
Rot. Bonds6

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

methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate (PubChem CID 126192881) has the molecular formula C23H23ClN2O3 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
PubChem CID126192881
Molecular FormulaC23H23ClN2O3
Molecular Weight410.90 g/mol
Exact Mass410.14
IUPAC Namemethyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
SMILESCCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)c(Cl)c3)c2C)cc1
InChIInChI=1S/C23H23ClN2O3/c1-5-29-20-9-7-19(8-10-20)26-15(2)12-17(16(26)3)14-25-18-6-11-21(22(24)13-18)23(27)28-4/h6-14H,5H2,1-4H3/b25-14+
InChIKeyFTJOHWVFBKHTHH-AFUMVMLFSA-N
XLogP5.68
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-nitrophenyl)methanimine
CID 126192901
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(6-methoxy-3-pyridinyl)methanimine
CID 126193368
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002531
3-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzoic acid
CID 126192654
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
2-carboxy-4-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phenolate
CID 54715391
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
2-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzenethiol
CID 126193394
methyl 2-chloro-4-[3-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137063621

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate (CID 126192881) is methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate is CCOc1ccc(-n2c(C)cc(/C=N/c3ccc(C(=O)OC)c(Cl)c3)c2C)cc1.
What is the InChIKey of methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
The InChIKey is FTJOHWVFBKHTHH-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H23ClN2O3/c1-5-29-20-9-7-19(8-10-20)26-15(2)12-17(16(26)3)14-25-18-6-11-21(22(24)13-18)23(27)28-4/h6-14H,5H2,1-4H3/b25-14+.
What are the key properties of methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate?
methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate has a molecular weight of 410.90 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate is sourced from PubChem (CID 126192881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).