4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol

C21H16ClNO2 — CID 135937300

IUPAC4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H16ClNO2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2
InChIKeyZXNGDTGAPIQMSQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP5.69
Rot. Bonds2

About 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol

4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (PubChem CID 135937300) has the molecular formula C21H16ClNO2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
PubChem CID135937300
Molecular FormulaC21H16ClNO2
Molecular Weight349.82 g/mol
Exact Mass349.09
IUPAC Name4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
SMILESOc1ccc(C2=Nc3ccccc3OC(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C21H16ClNO2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2
InChIKeyZXNGDTGAPIQMSQ-UHFFFAOYSA-N
XLogP5.69
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.82
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The IUPAC name of 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol (CID 135937300) is 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The canonical SMILES for 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is Oc1ccc(C2=Nc3ccccc3OC(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
The InChIKey is ZXNGDTGAPIQMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2/c22-16-9-5-15(6-10-16)21-13-19(14-7-11-17(24)12-8-14)23-18-3-1-2-4-20(18)25-21/h1-12,21,24H,13H2.
What are the key properties of 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol?
4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol has a molecular weight of 349.82 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol is sourced from PubChem (CID 135937300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).