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

C19H17ClN2O3 — CID 42599931

IUPACmethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)18-15(12-5-3-2-4-6-12)9-14(10-16(18)23)22-17-8-7-13(20)11-21-17/h2-8,10-11,15,18H,9H2,1H3,(H,21,22)
InChIKeyYTHJDJHUXOLFMR-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.58
Rot. Bonds4

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

methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 42599931) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID42599931
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namemethyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)18-15(12-5-3-2-4-6-12)9-14(10-16(18)23)22-17-8-7-13(20)11-21-17/h2-8,10-11,15,18H,9H2,1H3,(H,21,22)
InChIKeyYTHJDJHUXOLFMR-UHFFFAOYSA-N
XLogP3.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.58
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 methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate (CID 42599931) is methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)C1C(=O)C=C(Nc2ccc(Cl)cn2)CC1c1ccccc1.
What is the InChIKey of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is YTHJDJHUXOLFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-19(24)18-15(12-5-3-2-4-6-12)9-14(10-16(18)23)22-17-8-7-13(20)11-21-17/h2-8,10-11,15,18H,9H2,1H3,(H,21,22).
What are the key properties of methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate?
methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-chloro-2-pyridinyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 42599931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).