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

C19H19Cl2NO4 — CID 123804605

IUPAC2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO4/c20-15-6-5-12(9-16(15)21)14-10-22-7-8-25-18(14)11-26-17-4-2-1-3-13(17)19(23)24/h1-6,9,14,18,22H,7-8,10-11H2,(H,23,24)/t14-,18-/m0/s1
InChIKeyPZJIFBXEICLPJR-KSSFIOAISA-N
MW396.27 g/mol
LogP3.84
Rot. Bonds5

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

2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid (PubChem CID 123804605) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid
PubChem CID123804605
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO4/c20-15-6-5-12(9-16(15)21)14-10-22-7-8-25-18(14)11-26-17-4-2-1-3-13(17)19(23)24/h1-6,9,14,18,22H,7-8,10-11H2,(H,23,24)/t14-,18-/m0/s1
InChIKeyPZJIFBXEICLPJR-KSSFIOAISA-N
XLogP3.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid?
The IUPAC name of 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid (CID 123804605) is 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid is O=C(O)c1ccccc1OC[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid?
The InChIKey is PZJIFBXEICLPJR-KSSFIOAISA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c20-15-6-5-12(9-16(15)21)14-10-22-7-8-25-18(14)11-26-17-4-2-1-3-13(17)19(23)24/h1-6,9,14,18,22H,7-8,10-11H2,(H,23,24)/t14-,18-/m0/s1.
What are the key properties of 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid?
2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid has a molecular weight of 396.27 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methoxy]benzoic acid is sourced from PubChem (CID 123804605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).