1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene

C23H23Cl — CID 54513787

IUPAC1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H23Cl/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h2-3,10-19H,4-7H2,1H3
InChIKeyYKZFRCIERWKFIP-UHFFFAOYSA-N
MW334.89 g/mol
LogP6.74
Rot. Bonds2

About 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene

1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene (PubChem CID 54513787) has the molecular formula C23H23Cl and a molecular weight of 334.89 g/mol. Its IUPAC name is 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
PubChem CID54513787
Molecular FormulaC23H23Cl
Molecular Weight334.89 g/mol
Exact Mass334.15
IUPAC Name1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
SMILESCC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C23H23Cl/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h2-3,10-19H,4-7H2,1H3
InChIKeyYKZFRCIERWKFIP-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.89
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenyl)-5-[2-(4-prop-1-enylcyclohexyl)ethynyl]pyrimidine
CID 54187770
4-[4-[2-(4-but-1-enylcyclohexyl)ethynyl]phenyl]-1-chloro-2-fluorobenzene
CID 54507419
1-ethyl-4-[4-[2-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]ethynyl]phenyl]benzene
CID 161210191
1-methyl-4-[2-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]phenyl]ethynyl]benzene
CID 173280840
1-(2-cyclopropylethynyl)-4-propan-2-ylbenzene
CID 130055881
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139853991
2-(4-chloro-3-fluorophenyl)-5-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethynyl]pyridine
CID 19386307
2-(4-chloro-3-fluorophenyl)-5-[2-(4-ethenylcyclohexyl)ethynyl]pyridine
CID 19386236
1-methyl-4-[2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]phenyl]ethynyl]benzene
CID 20588787
1-ethyl-4-[4-[4-[2-(4-ethylphenyl)ethynyl]cyclohexyl]phenyl]benzene
CID 161210190
3-[4-(2-cyclopropylethynyl)phenyl]-5-methyl-4,5-dihydro-1,2-oxazole
CID 134591223

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene?
The IUPAC name of 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene (CID 54513787) is 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene?
The canonical SMILES for 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene is CC=CC1CCC(C#Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene?
The InChIKey is YKZFRCIERWKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl/c1-2-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(24)17-15-22/h2-3,10-19H,4-7H2,1H3.
What are the key properties of 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene?
1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene has a molecular weight of 334.89 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene is sourced from PubChem (CID 54513787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).