methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

C18H14Cl2N2O5 — CID 6212234

IUPACmethyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2N2O5/c1-26-18(25)12-5-2-11(3-6-12)4-7-16(24)27-10-15(23)22-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,21,22,23)/b7-4+
InChIKeyAQOGMDYDPJJKGO-QPJJXVBHSA-N
MW409.23 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 6212234) has the molecular formula C18H14Cl2N2O5 and a molecular weight of 409.23 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID6212234
Molecular FormulaC18H14Cl2N2O5
Molecular Weight409.23 g/mol
Exact Mass408.03
IUPAC Namemethyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H14Cl2N2O5/c1-26-18(25)12-5-2-11(3-6-12)4-7-16(24)27-10-15(23)22-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,21,22,23)/b7-4+
InChIKeyAQOGMDYDPJJKGO-QPJJXVBHSA-N
XLogP3.37
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate (CID 6212234) is methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is AQOGMDYDPJJKGO-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14Cl2N2O5/c1-26-18(25)12-5-2-11(3-6-12)4-7-16(24)27-10-15(23)22-17-14(20)8-13(19)9-21-17/h2-9H,10H2,1H3,(H,21,22,23)/b7-4+.
What are the key properties of methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 409.23 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 6212234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).