[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

C16H14Cl2N2O4 — CID 6077931

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1
InChIInChI=1S/C16H14Cl2N2O4/c1-9-3-4-12(23-9)5-6-14(21)24-10(2)16(22)20-15-13(18)7-11(17)8-19-15/h3-8,10H,1-2H3,(H,19,20,22)/b6-5+
InChIKeyORDJSVCMGPGSMC-AATRIKPKSA-N
MW369.20 g/mol
LogP3.87
Rot. Bonds5

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (PubChem CID 6077931) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
PubChem CID6077931
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1
InChIInChI=1S/C16H14Cl2N2O4/c1-9-3-4-12(23-9)5-6-14(21)24-10(2)16(22)20-15-13(18)7-11(17)8-19-15/h3-8,10H,1-2H3,(H,19,20,22)/b6-5+
InChIKeyORDJSVCMGPGSMC-AATRIKPKSA-N
XLogP3.87
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate (CID 6077931) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
The InChIKey is ORDJSVCMGPGSMC-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c1-9-3-4-12(23-9)5-6-14(21)24-10(2)16(22)20-15-13(18)7-11(17)8-19-15/h3-8,10H,1-2H3,(H,19,20,22)/b6-5+.
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate has a molecular weight of 369.20 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate is sourced from PubChem (CID 6077931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).