ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

C20H19ClN2O3 — CID 42599694

IUPACethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1
InChIInChI=1S/C20H19ClN2O3/c1-2-26-20(25)19-16(13-6-4-3-5-7-13)10-15(11-17(19)24)23-18-9-8-14(21)12-22-18/h3-9,11-12,16,19H,2,10H2,1H3,(H,22,23)
InChIKeyMALCJOJOMLAPAW-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.97
Rot. Bonds5

About ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate

ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42599694) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42599694
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Nameethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1
InChIInChI=1S/C20H19ClN2O3/c1-2-26-20(25)19-16(13-6-4-3-5-7-13)10-15(11-17(19)24)23-18-9-8-14(21)12-22-18/h3-9,11-12,16,19H,2,10H2,1H3,(H,22,23)
InChIKeyMALCJOJOMLAPAW-UHFFFAOYSA-N
XLogP3.97
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42599694) is ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1.
What is the InChIKey of ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is MALCJOJOMLAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-2-26-20(25)19-16(13-6-4-3-5-7-13)10-15(11-17(19)24)23-18-9-8-14(21)12-22-18/h3-9,11-12,16,19H,2,10H2,1H3,(H,22,23).
What are the key properties of ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).