tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate

C24H25ClN2O4 — CID 118877868

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
SMILESCOc1cn(C(=CC2(C)CC2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN2O4/c1-23(2,3)31-22(29)19(12-24(4)8-9-24)27-14-20(30-5)18(11-21(27)28)17-10-16(25)7-6-15(17)13-26/h6-7,10-12,14H,8-9H2,1-5H3
InChIKeyGCWBSZIBJSHJNN-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate (PubChem CID 118877868) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
PubChem CID118877868
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate
SMILESCOc1cn(C(=CC2(C)CC2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN2O4/c1-23(2,3)31-22(29)19(12-24(4)8-9-24)27-14-20(30-5)18(11-21(27)28)17-10-16(25)7-6-15(17)13-26/h6-7,10-12,14H,8-9H2,1-5H3
InChIKeyGCWBSZIBJSHJNN-UHFFFAOYSA-N
XLogP5.03
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate (CID 118877868) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate is COc1cn(C(=CC2(C)CC2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?
The InChIKey is GCWBSZIBJSHJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-23(2,3)31-22(29)19(12-24(4)8-9-24)27-14-20(30-5)18(11-21(27)28)17-10-16(25)7-6-15(17)13-26/h6-7,10-12,14H,8-9H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate has a molecular weight of 440.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 118877868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).