5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde

C24H20O3 — CID 86256397

IUPAC5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde
SMILESCOc1cc(OC)c(C(C#Cc2ccccc2)c2ccccc2)cc1C=O
InChIInChI=1S/C24H20O3/c1-26-23-16-24(27-2)22(15-20(23)17-25)21(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12,15-17,21H,1-2H3
InChIKeyNLHCUFRAFXWILB-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.70
Rot. Bonds5

About 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde

5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde (PubChem CID 86256397) has the molecular formula C24H20O3 and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde
PubChem CID86256397
Molecular FormulaC24H20O3
Molecular Weight356.42 g/mol
Exact Mass356.14
IUPAC Name5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde
SMILESCOc1cc(OC)c(C(C#Cc2ccccc2)c2ccccc2)cc1C=O
InChIInChI=1S/C24H20O3/c1-26-23-16-24(27-2)22(15-20(23)17-25)21(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12,15-17,21H,1-2H3
InChIKeyNLHCUFRAFXWILB-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-benzhydryl-2-methoxybenzaldehyde
CID 134942077
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
CID 61083307
2-(1,3-diphenylprop-2-ynyl)-1,3,5-trimethylbenzene
CID 53349239
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234
2-[2-(2-methoxyphenyl)ethynyl]benzaldehyde
CID 25215814
[3-(2-methoxyphenyl)-3-phenylprop-1-ynyl]-trimethylsilane
CID 11011866
2,5-dimethoxy-4-(2-methoxyethylsulfanyl)benzaldehyde
CID 44719533
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
4,5-dimethoxy-2-(2-phenylpropyl)benzaldehyde
CID 87725227

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde?
The IUPAC name of 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde (CID 86256397) is 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde.
What is the SMILES notation for 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde?
The canonical SMILES for 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde is COc1cc(OC)c(C(C#Cc2ccccc2)c2ccccc2)cc1C=O.
What is the InChIKey of 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde?
The InChIKey is NLHCUFRAFXWILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O3/c1-26-23-16-24(27-2)22(15-20(23)17-25)21(19-11-7-4-8-12-19)14-13-18-9-5-3-6-10-18/h3-12,15-17,21H,1-2H3.
What are the key properties of 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde?
5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde has a molecular weight of 356.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diphenylprop-2-ynyl)-2,4-dimethoxybenzaldehyde is sourced from PubChem (CID 86256397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).