4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane

C18H20ClNO2 — CID 162808656

IUPAC4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane
SMILESClc1ccc(CN2CCOCC(Oc3ccccc3)C2)cc1
InChIInChI=1S/C18H20ClNO2/c19-16-8-6-15(7-9-16)12-20-10-11-21-14-18(13-20)22-17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyVVLVBUQJJKACHU-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.62
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane

4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane (PubChem CID 162808656) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane
PubChem CID162808656
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane
SMILESClc1ccc(CN2CCOCC(Oc3ccccc3)C2)cc1
InChIInChI=1S/C18H20ClNO2/c19-16-8-6-15(7-9-16)12-20-10-11-21-14-18(13-20)22-17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyVVLVBUQJJKACHU-UHFFFAOYSA-N
XLogP3.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-4-[(1-methylpyrazol-4-yl)methyl]-6-phenoxy-1,4-oxazepane
CID 75367720
(6R)-4-(2-methylpropyl)-6-phenoxy-1,4-oxazepane
CID 75367712
1-[(4-chlorophenyl)methyl]-4-(4-phenylphenoxy)piperidine
CID 174434003
(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 75367726
(6R)-6-(4-methoxyphenoxy)-4-[(1-methylbenzimidazol-2-yl)methyl]-1,4-oxazepane
CID 75367752
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
4-(naphthalen-1-ylmethyl)-6-phenylmethoxy-1,4-oxazepane
CID 156549737
(6R)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-pyridin-3-yloxy-1,4-oxazepane
CID 75536942
oxan-4-yl-[(6R)-6-phenoxy-1,4-oxazepan-4-yl]methanone
CID 75411596
2-[4-[(4-phenoxyphenyl)methyl]morpholin-2-yl]ethanamine
CID 74241226
(6R)-4-[(6-methoxy-3-pyridinyl)methyl]-6-[(6-methyl-2-pyridinyl)oxy]-1,4-oxazepane
CID 75367651
4-[(3R)-1-[(4-cyclopentyloxyphenyl)methyl]piperidin-3-yl]morpholine
CID 92641147

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane (CID 162808656) is 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane is Clc1ccc(CN2CCOCC(Oc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane?
The InChIKey is VVLVBUQJJKACHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-16-8-6-15(7-9-16)12-20-10-11-21-14-18(13-20)22-17-4-2-1-3-5-17/h1-9,18H,10-14H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane?
4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane has a molecular weight of 317.82 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-6-phenoxy-1,4-oxazepane is sourced from PubChem (CID 162808656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).