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

C19H17Cl2NO5 — CID 24801010

IUPACtrans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyDURBSUHKVDBUEW-LIRRHRJNSA-N
MW410.25 g/mol
LogP3.51
Rot. Bonds6

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

trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 24801010) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID24801010
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Nametrans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyDURBSUHKVDBUEW-LIRRHRJNSA-N
XLogP3.51
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.51
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 trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 24801010) is trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is DURBSUHKVDBUEW-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-26-18(24)19(9-14(19)17(23)22-25)12-3-2-4-13(8-12)27-10-11-5-6-15(20)16(21)7-11/h2-8,14,25H,9-10H2,1H3,(H,22,23)/t14-,19-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 410.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-[3-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24801010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).