methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate

C20H21Cl2NO4 — CID 66975776

IUPACmethyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO4/c1-25-20(24)14-4-2-3-5-18(14)27-12-19-15(11-23-8-9-26-19)13-6-7-16(21)17(22)10-13/h2-7,10,15,19,23H,8-9,11-12H2,1H3/t15-,19-/m0/s1
InChIKeyQXKFOLCOPNIKJN-KXBFYZLASA-N
MW410.30 g/mol
LogP3.93
Rot. Bonds5

About methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate

methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate (PubChem CID 66975776) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate
PubChem CID66975776
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Namemethyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate
SMILESCOC(=O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2NO4/c1-25-20(24)14-4-2-3-5-18(14)27-12-19-15(11-23-8-9-26-19)13-6-7-16(21)17(22)10-13/h2-7,10,15,19,23H,8-9,11-12H2,1H3/t15-,19-/m0/s1
InChIKeyQXKFOLCOPNIKJN-KXBFYZLASA-N
XLogP3.93
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate?
The IUPAC name of methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate (CID 66975776) is methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate.
What is the SMILES notation for methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate?
The canonical SMILES for methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate is COC(=O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate?
The InChIKey is QXKFOLCOPNIKJN-KXBFYZLASA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-25-20(24)14-4-2-3-5-18(14)27-12-19-15(11-23-8-9-26-19)13-6-7-16(21)17(22)10-13/h2-7,10,15,19,23H,8-9,11-12H2,1H3/t15-,19-/m0/s1.
What are the key properties of methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate?
methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate has a molecular weight of 410.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoate is sourced from PubChem (CID 66975776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).