7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane

C19H21Cl2NO3 — CID 66976504

IUPAC7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc(OCC2(c3ccc(Cl)c(Cl)c3)CCNCCO2)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-23-15-3-5-16(6-4-15)24-13-19(8-9-22-10-11-25-19)14-2-7-17(20)18(21)12-14/h2-7,12,22H,8-11,13H2,1H3
InChIKeyFPVPPMDUXUWPLB-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.29
Rot. Bonds5

About 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane

7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane (PubChem CID 66976504) has the molecular formula C19H21Cl2NO3 and a molecular weight of 382.29 g/mol. Its IUPAC name is 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
PubChem CID66976504
Molecular FormulaC19H21Cl2NO3
Molecular Weight382.29 g/mol
Exact Mass381.09
IUPAC Name7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane
SMILESCOc1ccc(OCC2(c3ccc(Cl)c(Cl)c3)CCNCCO2)cc1
InChIInChI=1S/C19H21Cl2NO3/c1-23-15-3-5-16(6-4-15)24-13-19(8-9-22-10-11-25-19)14-2-7-17(20)18(21)12-14/h2-7,12,22H,8-11,13H2,1H3
InChIKeyFPVPPMDUXUWPLB-UHFFFAOYSA-N
XLogP4.29
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The IUPAC name of 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane (CID 66976504) is 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane.
What is the SMILES notation for 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The canonical SMILES for 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane is COc1ccc(OCC2(c3ccc(Cl)c(Cl)c3)CCNCCO2)cc1.
What is the InChIKey of 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
The InChIKey is FPVPPMDUXUWPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO3/c1-23-15-3-5-16(6-4-15)24-13-19(8-9-22-10-11-25-19)14-2-7-17(20)18(21)12-14/h2-7,12,22H,8-11,13H2,1H3.
What are the key properties of 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane?
7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane has a molecular weight of 382.29 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorophenyl)-7-[(4-methoxyphenoxy)methyl]-1,4-oxazepane is sourced from PubChem (CID 66976504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).