1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene

C27H24ClF — CID 139850878

IUPAC1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
SMILESC=CCC1CCC(c2ccc3c(C#Cc4ccc(Cl)cc4F)cccc3c2)CC1
InChIInChI=1S/C27H24ClF/c1-2-4-19-7-9-20(10-8-19)23-14-16-26-21(5-3-6-24(26)17-23)11-12-22-13-15-25(28)18-27(22)29/h2-3,5-6,13-20H,1,4,7-10H2
InChIKeySHQYCKHQCNIYBE-UHFFFAOYSA-N
MW402.94 g/mol
LogP7.88
Rot. Bonds3

About 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene

1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene (PubChem CID 139850878) has the molecular formula C27H24ClF and a molecular weight of 402.94 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene.

Molecular Properties

Compound Name1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
PubChem CID139850878
Molecular FormulaC27H24ClF
Molecular Weight402.94 g/mol
Exact Mass402.16
IUPAC Name1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene
SMILESC=CCC1CCC(c2ccc3c(C#Cc4ccc(Cl)cc4F)cccc3c2)CC1
InChIInChI=1S/C27H24ClF/c1-2-4-19-7-9-20(10-8-19)23-14-16-26-21(5-3-6-24(26)17-23)11-12-22-13-15-25(28)18-27(22)29/h2-3,5-6,13-20H,1,4,7-10H2
InChIKeySHQYCKHQCNIYBE-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 57.88
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene?
The IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene (CID 139850878) is 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene.
What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene?
The canonical SMILES for 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene is C=CCC1CCC(c2ccc3c(C#Cc4ccc(Cl)cc4F)cccc3c2)CC1.
What is the InChIKey of 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene?
The InChIKey is SHQYCKHQCNIYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF/c1-2-4-19-7-9-20(10-8-19)23-14-16-26-21(5-3-6-24(26)17-23)11-12-22-13-15-25(28)18-27(22)29/h2-3,5-6,13-20H,1,4,7-10H2.
What are the key properties of 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene?
1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene has a molecular weight of 402.94 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-2-fluorophenyl)ethynyl]-6-(4-prop-2-enylcyclohexyl)naphthalene is sourced from PubChem (CID 139850878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).