4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde

C27H25ClO — CID 90139517

IUPAC4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde
SMILESCCc1cc(C#CC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)ccc1C=O
InChIInChI=1S/C27H25ClO/c1-4-23-15-21(11-13-26(23)18-29)10-12-25(24-6-5-7-27(28)17-24)16-22-9-8-19(2)20(3)14-22/h5-9,11,13-15,17-18,25H,4,16H2,1-3H3
InChIKeyKOEXOPJQDLXEPN-UHFFFAOYSA-N
MW400.95 g/mol
LogP6.71
Rot. Bonds5

About 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde

4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde (PubChem CID 90139517) has the molecular formula C27H25ClO and a molecular weight of 400.95 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde
PubChem CID90139517
Molecular FormulaC27H25ClO
Molecular Weight400.95 g/mol
Exact Mass400.16
IUPAC Name4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde
SMILESCCc1cc(C#CC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)ccc1C=O
InChIInChI=1S/C27H25ClO/c1-4-23-15-21(11-13-26(23)18-29)10-12-25(24-6-5-7-27(28)17-24)16-22-9-8-19(2)20(3)14-22/h5-9,11,13-15,17-18,25H,4,16H2,1-3H3
InChIKeyKOEXOPJQDLXEPN-UHFFFAOYSA-N
XLogP6.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)-3-(3,4-dimethylphenyl)propan-1-ol
CID 79443229
5-[4-[3-(4-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]phenyl]pentanoic acid
CID 147652068
1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
CID 138911197
4-[2-(3-chlorophenyl)-5-(4-ethylphenyl)sulfanylpentyl]-1,2-dimethylbenzene
CID 144683400
1-chloro-3-[1-(3-chlorophenyl)but-3-yn-2-yl]benzene
CID 91804158
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
2-(3-chlorophenyl)-3-(5-ethyl-2-methoxyphenyl)propanenitrile
CID 82141531
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
2-(3-chlorophenyl)-1-(3,4-dimethylphenyl)-N-ethylethanamine
CID 63412120
3-[[4-[4-(3,4-dimethylphenyl)-3-(3-methylphenyl)but-1-ynyl]-3-methylphenyl]methylamino]propylphosphonic acid
CID 67778550
1-(3-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66146632
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde?
The IUPAC name of 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde (CID 90139517) is 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde?
The canonical SMILES for 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde is CCc1cc(C#CC(Cc2ccc(C)c(C)c2)c2cccc(Cl)c2)ccc1C=O.
What is the InChIKey of 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde?
The InChIKey is KOEXOPJQDLXEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClO/c1-4-23-15-21(11-13-26(23)18-29)10-12-25(24-6-5-7-27(28)17-24)16-22-9-8-19(2)20(3)14-22/h5-9,11,13-15,17-18,25H,4,16H2,1-3H3.
What are the key properties of 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde?
4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde has a molecular weight of 400.95 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-4-(3,4-dimethylphenyl)but-1-ynyl]-2-ethylbenzaldehyde is sourced from PubChem (CID 90139517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).