(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene

C22H16Cl2 — CID 11759906

IUPAC(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene
SMILESClc1ccc(C(=C=C2C3C2[C@H]2C=C[C@@H]3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2/c23-17-7-3-13(4-8-17)19(14-5-9-18(24)10-6-14)12-20-21-15-1-2-16(11-15)22(20)21/h1-10,15-16,21-22H,11H2/t15-,16+,21?,22?
InChIKeyLXFRKYBXHMZUDF-MBWAJUJLSA-N
MW351.28 g/mol
LogP6.40
Rot. Bonds2

About (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene

(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene (PubChem CID 11759906) has the molecular formula C22H16Cl2 and a molecular weight of 351.28 g/mol. Its IUPAC name is (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene.

Molecular Properties

Compound Name(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene
PubChem CID11759906
Molecular FormulaC22H16Cl2
Molecular Weight351.28 g/mol
Exact Mass350.06
IUPAC Name(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene
SMILESClc1ccc(C(=C=C2C3C2[C@H]2C=C[C@@H]3C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2/c23-17-7-3-13(4-8-17)19(14-5-9-18(24)10-6-14)12-20-21-15-1-2-16(11-15)22(20)21/h1-10,15-16,21-22H,11H2/t15-,16+,21?,22?
InChIKeyLXFRKYBXHMZUDF-MBWAJUJLSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[1-(4-chlorophenyl)-2-[(2R,3R)-2,3-dimethylcyclopropylidene]ethenyl]benzene
CID 101080964
1-chloro-4-[1-(4-chlorophenyl)-2-[(2S,3R)-2,3-dimethylcyclopropylidene]ethenyl]benzene
CID 101080974
(1S,6R)-7-[2,2-bis(4-chlorophenyl)ethenylidene]bicyclo[4.1.0]heptane
CID 154719860
6-[2,2-bis(4-chlorophenyl)ethenylidene]bicyclo[3.1.0]hexane
CID 135072018
3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
CID 69020595
4-chloro-N-(3-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)benzamide
CID 54772549
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 1216526
1-chloro-4-[(E)-1,2-dichloro-2-(4-chlorophenyl)ethenyl]benzene
CID 13114440
4-chloro-N-[2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]ethyl]benzamide
CID 55546203
(1S,2S,6R,7R)-4,5-bis(4-chlorophenyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 102418640
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 1216614
(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98278968

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene?
The IUPAC name of (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene (CID 11759906) is (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene.
What is the SMILES notation for (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene?
The canonical SMILES for (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene is Clc1ccc(C(=C=C2C3C2[C@H]2C=C[C@@H]3C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene?
The InChIKey is LXFRKYBXHMZUDF-MBWAJUJLSA-N. The full InChI is InChI=1S/C22H16Cl2/c23-17-7-3-13(4-8-17)19(14-5-9-18(24)10-6-14)12-20-21-15-1-2-16(11-15)22(20)21/h1-10,15-16,21-22H,11H2/t15-,16+,21?,22?.
What are the key properties of (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene?
(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene has a molecular weight of 351.28 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene is sourced from PubChem (CID 11759906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).