5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile

C25H16ClNO — CID 135274288

IUPAC5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)-c1ccc(CCc3ccccc3Cl)cc1O2
InChIInChI=1S/C25H16ClNO/c26-22-7-2-1-4-17(22)10-8-16-9-12-20-21-6-3-5-19-18(15-27)11-13-23(25(19)21)28-24(20)14-16/h1-7,9,11-14H,8,10H2
InChIKeyVFKDQYVPVMAKBF-UHFFFAOYSA-N
MW381.86 g/mol
LogP6.92
Rot. Bonds3

About 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile

5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile (PubChem CID 135274288) has the molecular formula C25H16ClNO and a molecular weight of 381.86 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile
PubChem CID135274288
Molecular FormulaC25H16ClNO
Molecular Weight381.86 g/mol
Exact Mass381.09
IUPAC Name5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile
SMILESN#Cc1ccc2c3c(cccc13)-c1ccc(CCc3ccccc3Cl)cc1O2
InChIInChI=1S/C25H16ClNO/c26-22-7-2-1-4-17(22)10-8-16-9-12-20-21-6-3-5-19-18(15-27)11-13-23(25(19)21)28-24(20)14-16/h1-7,9,11-14H,8,10H2
InChIKeyVFKDQYVPVMAKBF-UHFFFAOYSA-N
XLogP6.92
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?
The IUPAC name of 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile (CID 135274288) is 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile.
What is the SMILES notation for 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?
The canonical SMILES for 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile is N#Cc1ccc2c3c(cccc13)-c1ccc(CCc3ccccc3Cl)cc1O2.
What is the InChIKey of 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?
The InChIKey is VFKDQYVPVMAKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClNO/c26-22-7-2-1-4-17(22)10-8-16-9-12-20-21-6-3-5-19-18(15-27)11-13-23(25(19)21)28-24(20)14-16/h1-7,9,11-14H,8,10H2.
What are the key properties of 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile?
5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile has a molecular weight of 381.86 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)ethyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-12-carbonitrile is sourced from PubChem (CID 135274288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).