trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate

C21H20ClNO4 — CID 11749485

IUPACtrans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)C(=C(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13(2)18-19(15-6-8-16(22)9-7-15)21(18,20(24)27-3)12-14-4-10-17(11-5-14)23(25)26/h4-11,19H,12H2,1-3H3/t19-,21-/m1/s1
InChIKeyKNXNRXZMRIBVNI-TZIWHRDSSA-N
MW385.85 g/mol
LogP5.08
Rot. Bonds5

About trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate

trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate (PubChem CID 11749485) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
PubChem CID11749485
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Nametrans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)C(=C(C)C)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13(2)18-19(15-6-8-16(22)9-7-15)21(18,20(24)27-3)12-14-4-10-17(11-5-14)23(25)26/h4-11,19H,12H2,1-3H3/t19-,21-/m1/s1
InChIKeyKNXNRXZMRIBVNI-TZIWHRDSSA-N
XLogP5.08
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.85
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl (3R,4Z,5S)-4-[(4-chlorophenyl)methylidene]-3-methyl-5-[(4-nitrophenyl)methyl]-3H-pyrazole-5-carboxylate
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(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
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CID 70381437
CID 70381437
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CID 129386294
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447
methyl 2-amino-3-(4-chlorophenyl)-4-(4-nitrophenyl)-5-oxofuran-2-carboxylate
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methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate (CID 11749485) is trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate is COC(=O)[C@]1(Cc2ccc([N+](=O)[O-])cc2)C(=C(C)C)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate?
The InChIKey is KNXNRXZMRIBVNI-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13(2)18-19(15-6-8-16(22)9-7-15)21(18,20(24)27-3)12-14-4-10-17(11-5-14)23(25)26/h4-11,19H,12H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate?
trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate has a molecular weight of 385.85 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-(4-chlorophenyl)-1-[(4-nitrophenyl)methyl]-3-propan-2-ylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 11749485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).