ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate

C23H21N3O5 — CID 77412711

IUPACethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(-c2ccc(N3CCCC3=O)cc2)ccc1[N+](=O)[O-])CC#N
InChIInChI=1S/C23H21N3O5/c1-2-31-23(28)18(11-12-24)15-19-14-17(7-10-21(19)26(29)30)16-5-8-20(9-6-16)25-13-3-4-22(25)27/h5-10,14-15H,2-4,11,13H2,1H3
InChIKeyPXYLXYPMNXONAK-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate

ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate (PubChem CID 77412711) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate
PubChem CID77412711
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1cc(-c2ccc(N3CCCC3=O)cc2)ccc1[N+](=O)[O-])CC#N
InChIInChI=1S/C23H21N3O5/c1-2-31-23(28)18(11-12-24)15-19-14-17(7-10-21(19)26(29)30)16-5-8-20(9-6-16)25-13-3-4-22(25)27/h5-10,14-15H,2-4,11,13H2,1H3
InChIKeyPXYLXYPMNXONAK-UHFFFAOYSA-N
XLogP4.25
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
1-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646857
(E)-2-(cyanomethyl)-3-[2-nitro-4-[4-(pyrrolidine-1-carbonyl)phenyl]phenyl]prop-2-enoic acid
CID 66960270
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
ethyl 2-[5-hydroxy-6-oxo-1-[4-(2-oxopiperidin-1-yl)phenyl]-2,3-dihydropyridin-4-yl]-2-oxoacetate
CID 90154880
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
CID 133478289
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
N-(4-methyl-3-nitrophenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 36662997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate (CID 77412711) is ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate is CCOC(=O)C(=Cc1cc(-c2ccc(N3CCCC3=O)cc2)ccc1[N+](=O)[O-])CC#N.
What is the InChIKey of ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate?
The InChIKey is PXYLXYPMNXONAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-31-23(28)18(11-12-24)15-19-14-17(7-10-21(19)26(29)30)16-5-8-20(9-6-16)25-13-3-4-22(25)27/h5-10,14-15H,2-4,11,13H2,1H3.
What are the key properties of ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate?
ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate has a molecular weight of 419.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)-3-[2-nitro-5-[4-(2-oxopyrrolidin-1-yl)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 77412711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).