(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

C16H15ClO2 — CID 79014332

IUPAC(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESO[C@H]1CCCOc2c(Cl)cc(-c3ccccc3)cc21
InChIInChI=1S/C16H15ClO2/c17-14-10-12(11-5-2-1-3-6-11)9-13-15(18)7-4-8-19-16(13)14/h1-3,5-6,9-10,15,18H,4,7-8H2/t15-/m0/s1
InChIKeyXCJHZQPRKAGNBO-HNNXBMFYSA-N
MW274.75 g/mol
LogP4.21
Rot. Bonds1

About (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol

(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (PubChem CID 79014332) has the molecular formula C16H15ClO2 and a molecular weight of 274.75 g/mol. Its IUPAC name is (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.

Molecular Properties

Compound Name(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
PubChem CID79014332
Molecular FormulaC16H15ClO2
Molecular Weight274.75 g/mol
Exact Mass274.08
IUPAC Name(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
SMILESO[C@H]1CCCOc2c(Cl)cc(-c3ccccc3)cc21
InChIInChI=1S/C16H15ClO2/c17-14-10-12(11-5-2-1-3-6-11)9-13-15(18)7-4-8-19-16(13)14/h1-3,5-6,9-10,15,18H,4,7-8H2/t15-/m0/s1
InChIKeyXCJHZQPRKAGNBO-HNNXBMFYSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The IUPAC name of (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol (CID 79014332) is (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol.
What is the SMILES notation for (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The canonical SMILES for (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is O[C@H]1CCCOc2c(Cl)cc(-c3ccccc3)cc21.
What is the InChIKey of (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
The InChIKey is XCJHZQPRKAGNBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClO2/c17-14-10-12(11-5-2-1-3-6-11)9-13-15(18)7-4-8-19-16(13)14/h1-3,5-6,9-10,15,18H,4,7-8H2/t15-/m0/s1.
What are the key properties of (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol?
(5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol has a molecular weight of 274.75 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-chloro-7-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol is sourced from PubChem (CID 79014332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).