ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate

C24H19Cl4N3O4 — CID 18621249

IUPACethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(NC(=O)c2c(Cl)cncc2Cl)c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H19Cl4N3O4/c1-2-35-24(34)15(22(32)31-21-16(25)7-4-8-17(21)26)10-13-5-3-6-14(9-13)30-23(33)20-18(27)11-29-12-19(20)28/h3-9,11-12,15H,2,10H2,1H3,(H,30,33)(H,31,32)
InChIKeyGMJAQCURIHOEGZ-UHFFFAOYSA-N
MW555.25 g/mol
LogP6.31
Rot. Bonds8

About ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate

ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate (PubChem CID 18621249) has the molecular formula C24H19Cl4N3O4 and a molecular weight of 555.25 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate
PubChem CID18621249
Molecular FormulaC24H19Cl4N3O4
Molecular Weight555.25 g/mol
Exact Mass553.01
IUPAC Nameethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1cccc(NC(=O)c2c(Cl)cncc2Cl)c1)C(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H19Cl4N3O4/c1-2-35-24(34)15(22(32)31-21-16(25)7-4-8-17(21)26)10-13-5-3-6-14(9-13)30-23(33)20-18(27)11-29-12-19(20)28/h3-9,11-12,15H,2,10H2,1H3,(H,30,33)(H,31,32)
InChIKeyGMJAQCURIHOEGZ-UHFFFAOYSA-N
XLogP6.31
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.25
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate (CID 18621249) is ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate is CCOC(=O)C(Cc1cccc(NC(=O)c2c(Cl)cncc2Cl)c1)C(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate?
The InChIKey is GMJAQCURIHOEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl4N3O4/c1-2-35-24(34)15(22(32)31-21-16(25)7-4-8-17(21)26)10-13-5-3-6-14(9-13)30-23(33)20-18(27)11-29-12-19(20)28/h3-9,11-12,15H,2,10H2,1H3,(H,30,33)(H,31,32).
What are the key properties of ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate?
ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate has a molecular weight of 555.25 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloroanilino)-2-[[3-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-oxopropanoate is sourced from PubChem (CID 18621249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).