2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride

C16H8Cl2O3 — CID 88660906

IUPAC2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
SMILESC#Cc1cccc(Oc2c(C(=O)Cl)cccc2C(=O)Cl)c1
InChIInChI=1S/C16H8Cl2O3/c1-2-10-5-3-6-11(9-10)21-14-12(15(17)19)7-4-8-13(14)16(18)20/h1,3-9H
InChIKeyOSKMZUYQRJUFIK-UHFFFAOYSA-N
MW319.14 g/mol
LogP4.22
Rot. Bonds4

About 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride

2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride (PubChem CID 88660906) has the molecular formula C16H8Cl2O3 and a molecular weight of 319.14 g/mol. Its IUPAC name is 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
PubChem CID88660906
Molecular FormulaC16H8Cl2O3
Molecular Weight319.14 g/mol
Exact Mass317.99
IUPAC Name2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride
SMILESC#Cc1cccc(Oc2c(C(=O)Cl)cccc2C(=O)Cl)c1
InChIInChI=1S/C16H8Cl2O3/c1-2-10-5-3-6-11(9-10)21-14-12(15(17)19)7-4-8-13(14)16(18)20/h1,3-9H
InChIKeyOSKMZUYQRJUFIK-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
(3-ethynylphenyl) carbonofluoridate
CID 145368257
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
(3,5-dimethylphenyl) (3-ethynylphenyl) carbonate
CID 59266279
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
(3-ethynylphenyl) thiophene-2-carboxylate
CID 91802014
[3-(3-ethynylphenoxy)phenyl]methanamine chloride
CID 158188538
(3-ethynylphenyl)methyl carbonochloridate
CID 138585754
5-(3-ethynylphenoxy)-2-methylpyrimidine-4-carboxylic acid
CID 162376750
ethane;(3-ethynylphenyl) butanoate;propan-2-ol
CID 142195817

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride?
The IUPAC name of 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride (CID 88660906) is 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride is C#Cc1cccc(Oc2c(C(=O)Cl)cccc2C(=O)Cl)c1.
What is the InChIKey of 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride?
The InChIKey is OSKMZUYQRJUFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O3/c1-2-10-5-3-6-11(9-10)21-14-12(15(17)19)7-4-8-13(14)16(18)20/h1,3-9H.
What are the key properties of 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride?
2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride has a molecular weight of 319.14 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylphenoxy)benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 88660906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).