methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C20H19Cl2NO5 — CID 20748756

IUPACmethyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OCc3cc(Cl)cc(Cl)c3)cc2)CC1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-17(20)18(24)23-26)9-12-2-4-16(5-3-12)28-11-13-6-14(21)8-15(22)7-13/h2-8,17,26H,9-11H2,1H3,(H,23,24)
InChIKeyCWNUBUMYLDDNDV-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.80
Rot. Bonds7

About methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 20748756) has the molecular formula C20H19Cl2NO5 and a molecular weight of 424.28 g/mol. Its IUPAC name is methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID20748756
Molecular FormulaC20H19Cl2NO5
Molecular Weight424.28 g/mol
Exact Mass423.06
IUPAC Namemethyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(OCc3cc(Cl)cc(Cl)c3)cc2)CC1C(=O)NO
InChIInChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-17(20)18(24)23-26)9-12-2-4-16(5-3-12)28-11-13-6-14(21)8-15(22)7-13/h2-8,17,26H,9-11H2,1H3,(H,23,24)
InChIKeyCWNUBUMYLDDNDV-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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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Related Compounds

methyl 2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748808
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978369
cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978678
methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748764
methyl 1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748765
2-N-hydroxy-1-N-[(4-methoxyphenyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 20748512
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978551
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978658
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978681
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138
cis-(1S,2R)-2-methoxycarbonyl-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 24800832
2-N-hydroxy-1-N,1-N-dimethyl-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1,2-dicarboxamide
CID 20748602

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 20748756) is methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)C1(Cc2ccc(OCc3cc(Cl)cc(Cl)c3)cc2)CC1C(=O)NO.
What is the InChIKey of methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is CWNUBUMYLDDNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5/c1-27-19(25)20(10-17(20)18(24)23-26)9-12-2-4-16(5-3-12)28-11-13-6-14(21)8-15(22)7-13/h2-8,17,26H,9-11H2,1H3,(H,23,24).
What are the key properties of methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 424.28 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20748756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).