(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol

C14H13ClO2 — CID 79014442

IUPAC(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
SMILESO[C@H]1CCCOc2c1cc(Cl)c1ccccc21
InChIInChI=1S/C14H13ClO2/c15-12-8-11-13(16)6-3-7-17-14(11)10-5-2-1-4-9(10)12/h1-2,4-5,8,13,16H,3,6-7H2/t13-/m0/s1
InChIKeyUFGSOAFATBVVOP-ZDUSSCGKSA-N
MW248.71 g/mol
LogP3.70
Rot. Bonds

About (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol

(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol (PubChem CID 79014442) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol.

Molecular Properties

Compound Name(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
PubChem CID79014442
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
SMILESO[C@H]1CCCOc2c1cc(Cl)c1ccccc21
InChIInChI=1S/C14H13ClO2/c15-12-8-11-13(16)6-3-7-17-14(11)10-5-2-1-4-9(10)12/h1-2,4-5,8,13,16H,3,6-7H2/t13-/m0/s1
InChIKeyUFGSOAFATBVVOP-ZDUSSCGKSA-N
XLogP3.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol?
The IUPAC name of (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol (CID 79014442) is (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol.
What is the SMILES notation for (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol?
The canonical SMILES for (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol is O[C@H]1CCCOc2c1cc(Cl)c1ccccc21.
What is the InChIKey of (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol?
The InChIKey is UFGSOAFATBVVOP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13ClO2/c15-12-8-11-13(16)6-3-7-17-14(11)10-5-2-1-4-9(10)12/h1-2,4-5,8,13,16H,3,6-7H2/t13-/m0/s1.
What are the key properties of (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol?
(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol has a molecular weight of 248.71 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol is sourced from PubChem (CID 79014442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).