3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde

C24H14O2 — CID 163197805

IUPAC3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
SMILESO=Cc1cccc(C#Cc2cccc(C#Cc3cccc(C=O)c3)c2)c1
InChIInChI=1S/C24H14O2/c25-17-23-8-2-6-21(15-23)12-10-19-4-1-5-20(14-19)11-13-22-7-3-9-24(16-22)18-26/h1-9,14-18H
InChIKeyQLKMWQVVRDSPCZ-UHFFFAOYSA-N
MW334.37 g/mol
LogP4.11
Rot. Bonds2

About 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde

3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde (PubChem CID 163197805) has the molecular formula C24H14O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
PubChem CID163197805
Molecular FormulaC24H14O2
Molecular Weight334.37 g/mol
Exact Mass334.10
IUPAC Name3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
SMILESO=Cc1cccc(C#Cc2cccc(C#Cc3cccc(C=O)c3)c2)c1
InChIInChI=1S/C24H14O2/c25-17-23-8-2-6-21(15-23)12-10-19-4-1-5-20(14-19)11-13-22-7-3-9-24(16-22)18-26/h1-9,14-18H
InChIKeyQLKMWQVVRDSPCZ-UHFFFAOYSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethynylbenzaldehyde
CID 2771644
3-[2-[3-[2-[3-[2-[3-[2-[1-[2-[2-[3-[2-[3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]naphthalen-1-yl]naphthalen-2-yl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzaldehyde
CID 101271988
methyl 3-(3-formylphenyl)prop-2-ynoate
CID 122242925
3-formylbenzonitrile;propanal
CID 174810300
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-[2-(5-oxo-1,2,3,4-tetrahydro-1,4-benzodiazepin-9-yl)ethynyl]benzaldehyde
CID 11483142
6-amino-5-[2-(3-formylphenyl)ethynyl]pyridine-3-carboxylic acid
CID 155420261
benzene-1,3-dicarbaldehyde;carbon monoxide;chromium
CID 11161539
CID 134861589
CID 134861589
2-(3-formylphenyl)ethenylideneazanide
CID 139243021
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
N-[[3-(2-phenylethynyl)phenyl]methylidene]hydroxylamine
CID 72747163

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde?
The IUPAC name of 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde (CID 163197805) is 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde.
What is the SMILES notation for 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde?
The canonical SMILES for 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde is O=Cc1cccc(C#Cc2cccc(C#Cc3cccc(C=O)c3)c2)c1.
What is the InChIKey of 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde?
The InChIKey is QLKMWQVVRDSPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2/c25-17-23-8-2-6-21(15-23)12-10-19-4-1-5-20(14-19)11-13-22-7-3-9-24(16-22)18-26/h1-9,14-18H.
What are the key properties of 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde?
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde has a molecular weight of 334.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde is sourced from PubChem (CID 163197805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).