2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid

C17H23Cl2NO4 — CID 66974923

IUPAC2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid
SMILESCOC1(c2ccc(Cl)c(Cl)c2)COC(C(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C17H23Cl2NO4/c1-16(2,3)14-8-20(15(21)22)9-17(23-4,10-24-14)11-5-6-12(18)13(19)7-11/h5-7,14H,8-10H2,1-4H3,(H,21,22)
InChIKeyZNLSDXVMVSJNMM-UHFFFAOYSA-N
MW376.28 g/mol
LogP4.26
Rot. Bonds2

About 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid

2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid (PubChem CID 66974923) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid
PubChem CID66974923
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Name2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid
SMILESCOC1(c2ccc(Cl)c(Cl)c2)COC(C(C)(C)C)CN(C(=O)O)C1
InChIInChI=1S/C17H23Cl2NO4/c1-16(2,3)14-8-20(15(21)22)9-17(23-4,10-24-14)11-5-6-12(18)13(19)7-11/h5-7,14H,8-10H2,1-4H3,(H,21,22)
InChIKeyZNLSDXVMVSJNMM-UHFFFAOYSA-N
XLogP4.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid (CID 66974923) is 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid is COC1(c2ccc(Cl)c(Cl)c2)COC(C(C)(C)C)CN(C(=O)O)C1.
What is the InChIKey of 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid?
The InChIKey is ZNLSDXVMVSJNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-16(2,3)14-8-20(15(21)22)9-17(23-4,10-24-14)11-5-6-12(18)13(19)7-11/h5-7,14H,8-10H2,1-4H3,(H,21,22).
What are the key properties of 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid?
2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid has a molecular weight of 376.28 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,4-dichlorophenyl)-6-methoxy-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 66974923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).