methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate

C20H18ClNO4 — CID 11383157

IUPACmethyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=C1\[C@@H](C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-12-18(14-5-7-15(21)8-6-14)19(12)17(20(23)26-2)11-13-3-9-16(10-4-13)22(24)25/h3-10,12,18H,11H2,1-2H3/b19-17+/t12-,18-/m0/s1
InChIKeyPSAVRTLMRBCQGF-VAVPWIAPSA-N
MW371.82 g/mol
LogP4.69
Rot. Bonds5

About methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate

methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate (PubChem CID 11383157) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate
PubChem CID11383157
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Namemethyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=C1\[C@@H](C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO4/c1-12-18(14-5-7-15(21)8-6-14)19(12)17(20(23)26-2)11-13-3-9-16(10-4-13)22(24)25/h3-10,12,18H,11H2,1-2H3/b19-17+/t12-,18-/m0/s1
InChIKeyPSAVRTLMRBCQGF-VAVPWIAPSA-N
XLogP4.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 2892197
methyl 2-diazo-3-(4-nitrophenyl)propanoate
CID 74832983
trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
CID 11749485
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
1-chloro-4-nitrobenzene;ethane
CID 90737802
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[(2,4-dichlorophenyl)methyl]-2-(4-nitrophenyl)acetamide
CID 9218215
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-[(E)-(2-methylcyclohexylidene)amino]-2-(4-nitrophenyl)acetamide
CID 6384080

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate (CID 11383157) is methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate is COC(=O)/C(Cc1ccc([N+](=O)[O-])cc1)=C1\[C@@H](C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate?
The InChIKey is PSAVRTLMRBCQGF-VAVPWIAPSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-18(14-5-7-15(21)8-6-14)19(12)17(20(23)26-2)11-13-3-9-16(10-4-13)22(24)25/h3-10,12,18H,11H2,1-2H3/b19-17+/t12-,18-/m0/s1.
What are the key properties of methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate?
methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate has a molecular weight of 371.82 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S,3S)-2-(4-chlorophenyl)-3-methylcyclopropylidene]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 11383157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).