2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde

C16H12O2 — CID 25215814

IUPAC2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
SMILESCOc1ccccc1C#Cc1ccccc1C=O
InChIInChI=1S/C16H12O2/c1-18-16-9-5-4-7-14(16)11-10-13-6-2-3-8-15(13)12-17/h2-9,12H,1H3
InChIKeyPWKLFYVQZAHJBS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.91
Rot. Bonds2

About 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde

2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde (PubChem CID 25215814) has the molecular formula C16H12O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
PubChem CID25215814
Molecular FormulaC16H12O2
Molecular Weight236.27 g/mol
Exact Mass236.08
IUPAC Name2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
SMILESCOc1ccccc1C#Cc1ccccc1C=O
InChIInChI=1S/C16H12O2/c1-18-16-9-5-4-7-14(16)11-10-13-6-2-3-8-15(13)12-17/h2-9,12H,1H3
InChIKeyPWKLFYVQZAHJBS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.91
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

1,2-bis[2-(2-methoxyphenyl)ethynyl]benzene
CID 11313747
carbanide;ethane;2-methoxybenzaldehyde;yttrium
CID 160914428
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
1-methoxy-2-[2-[4-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]phenyl]ethynyl]benzene
CID 70271277
2-[2-(2-methoxyphenyl)ethynyl]benzene-1,3-diamine
CID 102223785
3-(2-methoxyphenyl)-N-methylprop-2-ynamide
CID 154718529
2-hydroxybenzaldehyde;2-methoxyaniline
CID 174410348
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-(2-methoxyphenyl)ethynyl-trimethylsilane
CID 5140915
1-(3-bromoprop-1-ynyl)-2-methoxybenzene
CID 19973041
2-(2-methoxyphenyl)ethynyl-phenyliodanium
CID 71725486
2-(2-methoxyphenyl)ethynesulfonyl fluoride
CID 162408413

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde?
The IUPAC name of 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde (CID 25215814) is 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde is COc1ccccc1C#Cc1ccccc1C=O.
What is the InChIKey of 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde?
The InChIKey is PWKLFYVQZAHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2/c1-18-16-9-5-4-7-14(16)11-10-13-6-2-3-8-15(13)12-17/h2-9,12H,1H3.
What are the key properties of 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde?
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 25215814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).