trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

C20H18ClNO4 — CID 8020642

IUPACtrans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H18ClNO4/c1-12-9-15(12)20(25)26-11-18(23)22-17-8-7-14(21)10-16(17)19(24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyGVLKCKRONKSPSV-IUODEOHRSA-N
MW371.82 g/mol
LogP3.71
Rot. Bonds6

About trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate

trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020642) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID8020642
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Nametrans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H18ClNO4/c1-12-9-15(12)20(25)26-11-18(23)22-17-8-7-14(21)10-16(17)19(24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,22,23)/t12-,15-/m1/s1
InChIKeyGVLKCKRONKSPSV-IUODEOHRSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate with MolForge

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Related Compounds

[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782592
trans-[2-[2-[(4-chlorophenyl)carbamoyl]anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230641
trans-[2-(2-acetylanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7777163
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2436111
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417
trans-[2-oxo-2-(2-phenylanilino)ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019795
trans-[2-(2-fluoroanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2356465
N-(2-benzoyl-4-chlorophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 3544695
cis-[2-(2-benzoylhydrazinyl)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7776861
trans-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8020791

Frequently Asked Questions

What is the IUPAC name of trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate (CID 8020642) is trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@H]1C(=O)OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is GVLKCKRONKSPSV-IUODEOHRSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-9-15(12)20(25)26-11-18(23)22-17-8-7-14(21)10-16(17)19(24)13-5-3-2-4-6-13/h2-8,10,12,15H,9,11H2,1H3,(H,22,23)/t12-,15-/m1/s1.
What are the key properties of trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate?
trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).