ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate

C16H13ClN4O3 — CID 3839548

IUPACethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc(Oc2cncc(Cl)c2)nc1
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)11(6-18)7-20-13-3-4-15(21-9-13)24-14-5-12(17)8-19-10-14/h3-5,7-10,20H,2H2,1H3
InChIKeyQRFIQQOQTWVHBU-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.30
Rot. Bonds6

About ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate

ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate (PubChem CID 3839548) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate
PubChem CID3839548
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Nameethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1ccc(Oc2cncc(Cl)c2)nc1
InChIInChI=1S/C16H13ClN4O3/c1-2-23-16(22)11(6-18)7-20-13-3-4-15(21-9-13)24-14-5-12(17)8-19-10-14/h3-5,7-10,20H,2H2,1H3
InChIKeyQRFIQQOQTWVHBU-UHFFFAOYSA-N
XLogP3.30
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate (CID 3839548) is ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNc1ccc(Oc2cncc(Cl)c2)nc1.
What is the InChIKey of ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate?
The InChIKey is QRFIQQOQTWVHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-2-23-16(22)11(6-18)7-20-13-3-4-15(21-9-13)24-14-5-12(17)8-19-10-14/h3-5,7-10,20H,2H2,1H3.
What are the key properties of ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate?
ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate has a molecular weight of 344.76 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-[(5-chloro-3-pyridinyl)oxy]-3-pyridinyl]amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 3839548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).