(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one

C22H22N2O5 — CID 102447636

IUPAC(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(CCN2C(=O)C3CC3/C2=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C22H22N2O5/c1-28-20-8-5-15(12-21(20)29-2)9-10-23-19(17-13-18(17)22(23)25)11-14-3-6-16(7-4-14)24(26)27/h3-8,11-12,17-18H,9-10,13H2,1-2H3/b19-11-
InChIKeyYWORZWUYZHYZKQ-ODLFYWEKSA-N
MW394.43 g/mol
LogP3.67
Rot. Bonds7

About (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one

(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 102447636) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID102447636
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOc1ccc(CCN2C(=O)C3CC3/C2=C/c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C22H22N2O5/c1-28-20-8-5-15(12-21(20)29-2)9-10-23-19(17-13-18(17)22(23)25)11-14-3-6-16(7-4-14)24(26)27/h3-8,11-12,17-18H,9-10,13H2,1-2H3/b19-11-
InChIKeyYWORZWUYZHYZKQ-ODLFYWEKSA-N
XLogP3.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 1121586
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083539
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(3-nitrophenyl)methyl]-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidine-2,4-dione
CID 156590588
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515259
1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,5,6,7,8-hexahydroquinolin-2-one
CID 5084350
(2S,6S,8R,12R)-4,10-bis[2-(3,4-dimethoxyphenyl)ethyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 92531936
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
(5E)-5-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872307
(5E)-5-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2141477

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one (CID 102447636) is (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one is COc1ccc(CCN2C(=O)C3CC3/C2=C/c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is YWORZWUYZHYZKQ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-28-20-8-5-15(12-21(20)29-2)9-10-23-19(17-13-18(17)22(23)25)11-14-3-6-16(7-4-14)24(26)27/h3-8,11-12,17-18H,9-10,13H2,1-2H3/b19-11-.
What are the key properties of (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one?
(4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 394.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-nitrophenyl)methylidene]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 102447636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).