1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene

C17H21I — CID 22123958

IUPAC1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C#CI)cc2)CC1
InChIInChI=1S/C17H21I/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h6-7,10-11,14,16H,2-5,8-9H2,1H3
InChIKeyKNLXDVORGOQIOT-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.50
Rot. Bonds3

About 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene

1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene (PubChem CID 22123958) has the molecular formula C17H21I and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
PubChem CID22123958
Molecular FormulaC17H21I
Molecular Weight352.26 g/mol
Exact Mass352.07
IUPAC Name1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C#CI)cc2)CC1
InChIInChI=1S/C17H21I/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h6-7,10-11,14,16H,2-5,8-9H2,1H3
InChIKeyKNLXDVORGOQIOT-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
5-[4-(4-propylcyclohexyl)phenyl]penta-2,4-diynenitrile
CID 22123959
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
(4-propylcyclohexyl)benzene
CID 155887669
5,21-bis[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 140923388
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-propylcyclohexyl)-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 19700194
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 170414502
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
CID 174352338

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene (CID 22123958) is 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(C#CI)cc2)CC1.
What is the InChIKey of 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene?
The InChIKey is KNLXDVORGOQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21I/c1-2-3-14-4-8-16(9-5-14)17-10-6-15(7-11-17)12-13-18/h6-7,10-11,14,16H,2-5,8-9H2,1H3.
What are the key properties of 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene?
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene has a molecular weight of 352.26 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 22123958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).