ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate

C23H19ClN2O3 — CID 59654858

IUPACethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)c2cccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H19ClN2O3/c1-2-29-22(27)14-9-16-5-3-6-19(15-16)25-23(28)21-8-4-7-20(26-21)17-10-12-18(24)13-11-17/h3-15H,2H2,1H3,(H,25,28)/b14-9+
InChIKeyYGTUUBBPNKDTLS-NTEUORMPSA-N
MW406.87 g/mol
LogP5.23
Rot. Bonds6

About ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 59654858) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID59654858
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Nameethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(NC(=O)c2cccc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C23H19ClN2O3/c1-2-29-22(27)14-9-16-5-3-6-19(15-16)25-23(28)21-8-4-7-20(26-21)17-10-12-18(24)13-11-17/h3-15H,2H2,1H3,(H,25,28)/b14-9+
InChIKeyYGTUUBBPNKDTLS-NTEUORMPSA-N
XLogP5.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate (CID 59654858) is ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(NC(=O)c2cccc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is YGTUUBBPNKDTLS-NTEUORMPSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-2-29-22(27)14-9-16-5-3-6-19(15-16)25-23(28)21-8-4-7-20(26-21)17-10-12-18(24)13-11-17/h3-15H,2H2,1H3,(H,25,28)/b14-9+.
What are the key properties of ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 406.87 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[6-(4-chlorophenyl)pyridine-2-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 59654858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).