1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene

C20H29ClO — CID 57271529

IUPAC1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCCCC1CCC(C=CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H29ClO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3
InChIKeyDMUOEFJRCSVISO-UHFFFAOYSA-N
MW320.90 g/mol
LogP6.66
Rot. Bonds8

About 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene

1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene (PubChem CID 57271529) has the molecular formula C20H29ClO and a molecular weight of 320.90 g/mol. Its IUPAC name is 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
PubChem CID57271529
Molecular FormulaC20H29ClO
Molecular Weight320.90 g/mol
Exact Mass320.19
IUPAC Name1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
SMILESCCCCCC1CCC(C=CCOc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H29ClO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3
InChIKeyDMUOEFJRCSVISO-UHFFFAOYSA-N
XLogP6.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.90
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzene
CID 67864376
4-[(E)-3-(4-heptylcyclohexyl)prop-2-enoxy]benzonitrile
CID 67863615
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
[4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]phenyl] 4-octoxybenzoate
CID 67946240
(4-iodophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67945830
1-heptoxy-4-[(E)-3-(4-pentylcyclohexyl)prop-2-enyl]benzene
CID 173390578
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
(4-cyanophenyl) 4-[(E)-3-(4-pentylcyclohexyl)prop-2-enoxy]benzoate
CID 67946216
[(1R,2R)-2-[4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[3-(4-heptylcyclohexyl)prop-2-enoxy]benzoate
CID 54236220
1-hexyl-4-[3-[3-(4-hexylcyclohexyl)prop-2-enoxy]prop-1-enyl]cyclohexane
CID 67946262

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The IUPAC name of 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene (CID 57271529) is 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene.
What is the SMILES notation for 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The canonical SMILES for 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene is CCCCCC1CCC(C=CCOc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
The InChIKey is DMUOEFJRCSVISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClO/c1-2-3-4-6-17-8-10-18(11-9-17)7-5-16-22-20-14-12-19(21)13-15-20/h5,7,12-15,17-18H,2-4,6,8-11,16H2,1H3.
What are the key properties of 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene?
1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene has a molecular weight of 320.90 g/mol, XLogP of 6.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(4-pentylcyclohexyl)prop-2-enoxy]benzene is sourced from PubChem (CID 57271529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).