dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate

C26H24Cl2N4O4 — CID 10075593

IUPACdimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Cc1cc(Cl)c(Cl)cc1N)c1ccc(-n2c(C)nc3cnccc32)cc1
InChIInChI=1S/C26H24Cl2N4O4/c1-14-31-22-13-30-9-8-23(22)32(14)17-6-4-15(5-7-17)18(24(25(33)35-2)26(34)36-3)10-16-11-19(27)20(28)12-21(16)29/h4-9,11-13,18,24H,10,29H2,1-3H3
InChIKeyIOWFCUCHPPJZBN-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.91
Rot. Bonds7

About dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate

dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate (PubChem CID 10075593) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate
PubChem CID10075593
Molecular FormulaC26H24Cl2N4O4
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Namedimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(Cc1cc(Cl)c(Cl)cc1N)c1ccc(-n2c(C)nc3cnccc32)cc1
InChIInChI=1S/C26H24Cl2N4O4/c1-14-31-22-13-30-9-8-23(22)32(14)17-6-4-15(5-7-17)18(24(25(33)35-2)26(34)36-3)10-16-11-19(27)20(28)12-21(16)29/h4-9,11-13,18,24H,10,29H2,1-3H3
InChIKeyIOWFCUCHPPJZBN-UHFFFAOYSA-N
XLogP4.91
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate (CID 10075593) is dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate is COC(=O)C(C(=O)OC)C(Cc1cc(Cl)c(Cl)cc1N)c1ccc(-n2c(C)nc3cnccc32)cc1.
What is the InChIKey of dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate?
The InChIKey is IOWFCUCHPPJZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-14-31-22-13-30-9-8-23(22)32(14)17-6-4-15(5-7-17)18(24(25(33)35-2)26(34)36-3)10-16-11-19(27)20(28)12-21(16)29/h4-9,11-13,18,24H,10,29H2,1-3H3.
What are the key properties of dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate?
dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate has a molecular weight of 527.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-amino-4,5-dichlorophenyl)-1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]propanedioate is sourced from PubChem (CID 10075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).