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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).