cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C20H19Cl2NO5 — CID 59978678

IUPACcis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-2-27-19(25)20(11-17(20)18(24)23-26)10-12-3-5-15(6-4-12)28-16-8-13(21)7-14(22)9-16/h3-9,17,26H,2,10-11H2,1H3,(H,23,24)/t17-,20+/m1/s1
InChIKeyAZWZSYWRUGFPSV-XLIONFOSSA-N
MW424.28 g/mol
LogP4.40
Rot. Bonds7

About cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 59978678) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID59978678
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Namecis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-2-27-19(25)20(11-17(20)18(24)23-26)10-12-3-5-15(6-4-12)28-16-8-13(21)7-14(22)9-16/h3-9,17,26H,2,10-11H2,1H3,(H,23,24)/t17-,20+/m1/s1
InChIKeyAZWZSYWRUGFPSV-XLIONFOSSA-N
XLogP4.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 59978678) is cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is AZWZSYWRUGFPSV-XLIONFOSSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-2-27-19(25)20(11-17(20)18(24)23-26)10-12-3-5-15(6-4-12)28-16-8-13(21)7-14(22)9-16/h3-9,17,26H,2,10-11H2,1H3,(H,23,24)/t17-,20+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 424.28 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 59978678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).