4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde

C92H82O6 — CID 162108747

IUPAC4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
SMILESCCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.Cc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H20O.C19H18O.C18H16O2.C18H16O.C16H12O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15/h8-16,20H,1-5H2;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;2-5,8-12H,1H3
InChIKeyZFWDHATWGNGRRT-UHFFFAOYSA-N
MW1283.66 g/mol
LogP19.93
Rot. Bonds14

About 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde

4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde (PubChem CID 162108747) has the molecular formula C92H82O6 and a molecular weight of 1283.66 g/mol. Its IUPAC name is 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
PubChem CID162108747
Molecular FormulaC92H82O6
Molecular Weight1283.66 g/mol
Exact Mass1282.61
IUPAC Name4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
SMILESCCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.Cc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C21H20O.C19H18O.C18H16O2.C18H16O.C16H12O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15/h8-16,20H,1-5H2;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;2-5,8-12H,1H3
InChIKeyZFWDHATWGNGRRT-UHFFFAOYSA-N
XLogP19.93
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001283.66
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde with MolForge

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Related Compounds

bicyclo[2.2.1]hepta-1,3,5-triene;1,1'-biphenyl;4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-chlorophenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-ethylphenyl)ethynyl]benzaldehyde;bis(2-ethynylbenzaldehyde);4-[2-(4-hexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-phenoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde
CID 173177775
1-butyl-4-[(E)-4-[4-(4-pentoxyphenyl)cyclohexyl]but-3-en-1-ynyl]benzene
CID 18657156
1-(4-methylcyclohexyl)-4-[2-(4-propoxyphenyl)ethynyl]benzene
CID 58933295
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-butoxy-4-[2-[4-(4-hexylphenyl)cyclohexen-1-yl]ethynyl]benzene
CID 19984026
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
4-(4-butylphenoxy)benzaldehyde
CID 10824839
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
4-cyclooctylbenzaldehyde
CID 12923818
4-cycloheptylbenzaldehyde
CID 21484445

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The IUPAC name of 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde (CID 162108747) is 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde.
What is the SMILES notation for 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The canonical SMILES for 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde is CCCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCOc1ccc(C#Cc2ccc(C=O)cc2)cc1.CCCc1ccc(C#Cc2ccc(C=O)cc2)cc1.Cc1ccc(C#Cc2ccc(C=O)cc2)cc1.O=Cc1ccc(C#Cc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
The InChIKey is ZFWDHATWGNGRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O.C19H18O.C18H16O2.C18H16O.C16H12O/c22-16-19-10-8-17(9-11-19)6-7-18-12-14-21(15-13-18)20-4-2-1-3-5-20;1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(15-20)14-12-18;1-2-13-20-18-11-9-16(10-12-18)4-3-15-5-7-17(14-19)8-6-15;1-2-3-15-4-6-16(7-5-15)8-9-17-10-12-18(14-19)13-11-17;1-13-2-4-14(5-3-13)6-7-15-8-10-16(12-17)11-9-15/h8-16,20H,1-5H2;5-8,11-15H,2-4H2,1H3;5-12,14H,2,13H2,1H3;4-7,10-14H,2-3H2,1H3;2-5,8-12H,1H3.
What are the key properties of 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde?
4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde has a molecular weight of 1283.66 g/mol, XLogP of 19.93, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylphenyl)ethynyl]benzaldehyde;4-[2-(4-cyclohexylphenyl)ethynyl]benzaldehyde;4-[2-(4-methylphenyl)ethynyl]benzaldehyde;4-[2-(4-propoxyphenyl)ethynyl]benzaldehyde;4-[2-(4-propylphenyl)ethynyl]benzaldehyde is sourced from PubChem (CID 162108747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).