ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

C18H15ClN4O3 — CID 108824235

IUPACethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-5-15(6-4-12)23-17(24)13(10-20)11-22-16-9-14(19)7-8-21-16/h3-9,11H,2H2,1H3,(H,21,22)(H,23,24)/b13-11-
InChIKeyXZJQOCIMJOTQFU-QBFSEMIESA-N
MW370.80 g/mol
LogP3.37
Rot. Bonds6

About ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate

ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (PubChem CID 108824235) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
PubChem CID108824235
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Nameethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)cc1
InChIInChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-5-15(6-4-12)23-17(24)13(10-20)11-22-16-9-14(19)7-8-21-16/h3-9,11H,2H2,1H3,(H,21,22)(H,23,24)/b13-11-
InChIKeyXZJQOCIMJOTQFU-QBFSEMIESA-N
XLogP3.37
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824236
ethyl 4-[[(Z)-3-[(5-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824234
ethyl 4-[[(Z)-3-(3-chloroanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108824000
ethyl 4-[[(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]prop-2-enoyl]amino]benzoate
CID 108824057
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
CID 108823977
4-[[(Z)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108823435
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108833159
ethyl 2-[[(Z)-2-cyano-3-(4-ethoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108823910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate (CID 108824235) is ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\Nc2cc(Cl)ccn2)cc1.
What is the InChIKey of ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
The InChIKey is XZJQOCIMJOTQFU-QBFSEMIESA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-2-26-18(25)12-3-5-15(6-4-12)23-17(24)13(10-20)11-22-16-9-14(19)7-8-21-16/h3-9,11H,2H2,1H3,(H,21,22)(H,23,24)/b13-11-.
What are the key properties of ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate?
ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate has a molecular weight of 370.80 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108824235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).