5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene

C26H27Cl — CID 175162806

IUPAC5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCc1ccc(C#CC2(CC)C=CC(c3ccccc3)=CC2Cl)cc1
InChIInChI=1S/C26H27Cl/c1-3-5-9-21-12-14-22(15-13-21)16-18-26(4-2)19-17-24(20-25(26)27)23-10-7-6-8-11-23/h6-8,10-15,17,19-20,25H,3-5,9H2,1-2H3
InChIKeyFBLJRWGZJRACJL-UHFFFAOYSA-N
MW374.96 g/mol
LogP7.04
Rot. Bonds5

About 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene

5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene (PubChem CID 175162806) has the molecular formula C26H27Cl and a molecular weight of 374.96 g/mol. Its IUPAC name is 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene
PubChem CID175162806
Molecular FormulaC26H27Cl
Molecular Weight374.96 g/mol
Exact Mass374.18
IUPAC Name5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene
SMILESCCCCc1ccc(C#CC2(CC)C=CC(c3ccccc3)=CC2Cl)cc1
InChIInChI=1S/C26H27Cl/c1-3-5-9-21-12-14-22(15-13-21)16-18-26(4-2)19-17-24(20-25(26)27)23-10-7-6-8-11-23/h6-8,10-15,17,19-20,25H,3-5,9H2,1-2H3
InChIKeyFBLJRWGZJRACJL-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.96
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994516
6-methyl-2-phenyl-5-propyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 175334919
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-butyl-4-[2-(2-chlorophenyl)ethynyl]benzene
CID 102218945
1-butyl-4-but-1-ynylbenzene
CID 173385360
1-butyl-4-phenylbenzene;ethane
CID 143743409
1-butyl-4-(2-phenylsulfanylethynyl)benzene
CID 19993125
1-methyl-5-pentyl-2-phenyl-5-[2-(4-propylphenyl)ethynyl]cyclohexa-1,3-diene
CID 174994517
1-butyl-4-[2-[4-[2-[4-[2-(4-butylphenyl)ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 72534288
6-chloro-4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 126737103
1-[2-(4-butylphenyl)ethynyl]cyclopentan-1-ol
CID 146002790
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene (CID 175162806) is 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene is CCCCc1ccc(C#CC2(CC)C=CC(c3ccccc3)=CC2Cl)cc1.
What is the InChIKey of 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene?
The InChIKey is FBLJRWGZJRACJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl/c1-3-5-9-21-12-14-22(15-13-21)16-18-26(4-2)19-17-24(20-25(26)27)23-10-7-6-8-11-23/h6-8,10-15,17,19-20,25H,3-5,9H2,1-2H3.
What are the key properties of 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene?
5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene has a molecular weight of 374.96 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-butylphenyl)ethynyl]-6-chloro-5-ethyl-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 175162806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).