tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate

C17H22ClNO4 — CID 146193602

IUPACtert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18/h5-6,9-10,15H,4,7-8,11H2,1-3H3
InChIKeyDPHZFULGAAWDFI-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate

tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate (PubChem CID 146193602) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate
PubChem CID146193602
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nametert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl
InChIInChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18/h5-6,9-10,15H,4,7-8,11H2,1-3H3
InChIKeyDPHZFULGAAWDFI-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate (CID 146193602) is tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCCOCC1c1cc(C=O)ccc1Cl.
What is the InChIKey of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate?
The InChIKey is DPHZFULGAAWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-17(2,3)23-16(21)19-7-4-8-22-11-15(19)13-9-12(10-20)5-6-14(13)18/h5-6,9-10,15H,4,7-8,11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate?
tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-formylphenyl)-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 146193602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).