3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid

C19H18ClN3O2 — CID 67115572

IUPAC3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid
SMILESCCN(CC)C(=C(C#N)C(=O)O)c1cccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2/c1-3-23(4-2)18(16(12-21)19(24)25)15-6-5-11-22-17(15)13-7-9-14(20)10-8-13/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyLHSUSUCIEXFMJC-UHFFFAOYSA-N
MW355.83 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid

3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid (PubChem CID 67115572) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid
PubChem CID67115572
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid
SMILESCCN(CC)C(=C(C#N)C(=O)O)c1cccnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O2/c1-3-23(4-2)18(16(12-21)19(24)25)15-6-5-11-22-17(15)13-7-9-14(20)10-8-13/h5-11H,3-4H2,1-2H3,(H,24,25)
InChIKeyLHSUSUCIEXFMJC-UHFFFAOYSA-N
XLogP4.06
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid?
The IUPAC name of 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid (CID 67115572) is 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid is CCN(CC)C(=C(C#N)C(=O)O)c1cccnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid?
The InChIKey is LHSUSUCIEXFMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-3-23(4-2)18(16(12-21)19(24)25)15-6-5-11-22-17(15)13-7-9-14(20)10-8-13/h5-11H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid?
3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid has a molecular weight of 355.83 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-3-pyridinyl]-2-cyano-3-(diethylamino)prop-2-enoic acid is sourced from PubChem (CID 67115572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).