1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone

C21H23Cl2NO3 — CID 11774177

IUPAC1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C21H23Cl2NO3/c1-15(25)20-8-7-18(23)11-21(20)27-14-19-13-24(9-2-10-26-19)12-16-3-5-17(22)6-4-16/h3-8,11,19H,2,9-10,12-14H2,1H3
InChIKeyMURGRPALOSRXPQ-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.87
Rot. Bonds6

About 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone

1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone (PubChem CID 11774177) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone
PubChem CID11774177
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1
InChIInChI=1S/C21H23Cl2NO3/c1-15(25)20-8-7-18(23)11-21(20)27-14-19-13-24(9-2-10-26-19)12-16-3-5-17(22)6-4-16/h3-8,11,19H,2,9-10,12-14H2,1H3
InChIKeyMURGRPALOSRXPQ-UHFFFAOYSA-N
XLogP4.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone (CID 11774177) is 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone is CC(=O)c1ccc(Cl)cc1OCC1CN(Cc2ccc(Cl)cc2)CCCO1.
What is the InChIKey of 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone?
The InChIKey is MURGRPALOSRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-15(25)20-8-7-18(23)11-21(20)27-14-19-13-24(9-2-10-26-19)12-16-3-5-17(22)6-4-16/h3-8,11,19H,2,9-10,12-14H2,1H3.
What are the key properties of 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone?
1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone has a molecular weight of 408.33 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[[4-[(4-chlorophenyl)methyl]-1,4-oxazepan-2-yl]methoxy]phenyl]ethanone is sourced from PubChem (CID 11774177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).