3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol

C17H12ClNO2 — CID 118129528

IUPAC3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1
InChIInChI=1S/C17H12ClNO2/c18-14-7-8-15-17(10-14)21-11-16(19-15)13-5-3-12(4-6-13)2-1-9-20/h3-8,10,20H,9,11H2
InChIKeyOSRUHWRHIKOWTM-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.20
Rot. Bonds1

About 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol

3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol (PubChem CID 118129528) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
PubChem CID118129528
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Name3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1
InChIInChI=1S/C17H12ClNO2/c18-14-7-8-15-17(10-14)21-11-16(19-15)13-5-3-12(4-6-13)2-1-9-20/h3-8,10,20H,9,11H2
InChIKeyOSRUHWRHIKOWTM-UHFFFAOYSA-N
XLogP3.20
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Chloro-3-(p-tolyl)-2H-benzo[b][1,4]oxazine
CID 44250175
3-(4-chlorophenyl)-6-methyl-2H-1,4-benzoxazine
CID 1489662
6-chloro-3-(4-chlorophenyl)-2H-1,4-benzoxazine
CID 1489678
6-chloro-3-phenyl-2H-1,4-benzoxazine
CID 12866794
7-chloro-3-(4-chlorophenyl)-2H-1,4-benzoxazine
CID 45271768
4-[2-(2-Chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
CID 135937299
4-[2-(4-Chlorophenyl)-2,3-dihydro-1,5-benzoxazepin-4-yl]phenol
CID 135937300
(3Z)-7-chloro-3-[2-(2-chlorophenyl)-2-oxo-ethylidene]-4H-1,4-benzoxazin-2-one
CID 136203730
3-4(Chlorophenyl)-2H-benz[b][1,4]oxazine
CID 12866793
3-(4-methylphenyl)-2H-1,4-benzoxazine
CID 58466109
3-(4-chlorophenyl)-6-fluoro-2H-1,4-benzoxazine
CID 46235829
3-([1,1'-biphenyl]-4-yl)-7-chloro-2H-benzo[b][1,4]oxazine
CID 91809172

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol (CID 118129528) is 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1.
What is the InChIKey of 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol?
The InChIKey is OSRUHWRHIKOWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-14-7-8-15-17(10-14)21-11-16(19-15)13-5-3-12(4-6-13)2-1-9-20/h3-8,10,20H,9,11H2.
What are the key properties of 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol?
3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol has a molecular weight of 297.74 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 118129528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).