methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

C22H21Cl2N3O5 — CID 45029264

IUPACmethyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c1-29-18-8-12(9-19(30-2)20(18)31-3)17-10-13(22(28)32-4)21(26-17)27-25-11-14-15(23)6-5-7-16(14)24/h5-11,26-27H,1-4H3/b25-11+
InChIKeyILKOFSMUTKQSAL-OPEKNORGSA-N
MW478.33 g/mol
LogP5.25
Rot. Bonds8

About methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate

methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 45029264) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID45029264
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Namemethyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1N/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N3O5/c1-29-18-8-12(9-19(30-2)20(18)31-3)17-10-13(22(28)32-4)21(26-17)27-25-11-14-15(23)6-5-7-16(14)24/h5-11,26-27H,1-4H3/b25-11+
InChIKeyILKOFSMUTKQSAL-OPEKNORGSA-N
XLogP5.25
TPSA94.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 102453349
2-chloro-N-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 9016258
2-chloro-5-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7323628
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
2-chloro-5-[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]benzoate
CID 7416481
4-[2-[(3-chloro-4,5-dimethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 84901065
2-chloro-N-[2-oxo-2-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]ethyl]benzamide
CID 6007933
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N'-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxamide
CID 21214231
N-[(2,6-dichloro-3,4-dimethoxyphenyl)methylideneamino]aniline
CID 169383624
methyl 4-[[(Z)-(2,6-dichlorophenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499398
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate (CID 45029264) is methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)[nH]c1N/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ILKOFSMUTKQSAL-OPEKNORGSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c1-29-18-8-12(9-19(30-2)20(18)31-3)17-10-13(22(28)32-4)21(26-17)27-25-11-14-15(23)6-5-7-16(14)24/h5-11,26-27H,1-4H3/b25-11+.
What are the key properties of methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 478.33 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-[(2,6-dichlorophenyl)methylidene]hydrazinyl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 45029264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).