2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane

C20H27ClO3 — CID 18656338

IUPAC2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane
SMILESCOCc1ccc(C2COC(C3CCC(/C=C/Cl)CC3)OC2)cc1
InChIInChI=1S/C20H27ClO3/c1-22-12-16-4-6-17(7-5-16)19-13-23-20(24-14-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-11,15,18-20H,2-3,8-9,12-14H2,1H3/b11-10+
InChIKeyNHYSFQADEFOIAH-ZHACJKMWSA-N
MW350.89 g/mol
LogP4.85
Rot. Bonds5

About 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane (PubChem CID 18656338) has the molecular formula C20H27ClO3 and a molecular weight of 350.89 g/mol. Its IUPAC name is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane
PubChem CID18656338
Molecular FormulaC20H27ClO3
Molecular Weight350.89 g/mol
Exact Mass350.16
IUPAC Name2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane
SMILESCOCc1ccc(C2COC(C3CCC(/C=C/Cl)CC3)OC2)cc1
InChIInChI=1S/C20H27ClO3/c1-22-12-16-4-6-17(7-5-16)19-13-23-20(24-14-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-11,15,18-20H,2-3,8-9,12-14H2,1H3/b11-10+
InChIKeyNHYSFQADEFOIAH-ZHACJKMWSA-N
XLogP4.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]pyrimidine
CID 18656291
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-[4-(methoxymethyl)phenyl]benzene
CID 19780966
1,4-bis[4-[(E)-2-chloroethenyl]cyclohexyl]benzene
CID 18656188
4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2-fluoro-1-(methoxymethyl)benzene
CID 18656509
5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 54530711
1-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-4-propoxybenzene
CID 18656241
1-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-(methoxymethyl)benzene
CID 18656507
4-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]benzonitrile
CID 54204639
1-(ethoxymethyl)-4-[4-[4-[(Z)-prop-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 67677413
1-ethyl-4-[4-[4-(3-methoxyprop-1-enyl)cyclohexyl]cyclohexyl]benzene
CID 54492468
(1R,5S)-3-[4-(methoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane
CID 58503455
5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 18656309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane?
The IUPAC name of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane (CID 18656338) is 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane is COCc1ccc(C2COC(C3CCC(/C=C/Cl)CC3)OC2)cc1.
What is the InChIKey of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane?
The InChIKey is NHYSFQADEFOIAH-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H27ClO3/c1-22-12-16-4-6-17(7-5-16)19-13-23-20(24-14-19)18-8-2-15(3-9-18)10-11-21/h4-7,10-11,15,18-20H,2-3,8-9,12-14H2,1H3/b11-10+.
What are the key properties of 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane?
2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane has a molecular weight of 350.89 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-chloroethenyl]cyclohexyl]-5-[4-(methoxymethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 18656338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).