(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene

C19H14Cl2 — CID 11381420

IUPAC(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESClc1ccc(C2=C(c3ccc(Cl)cc3)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C19H14Cl2/c20-16-7-3-12(4-8-16)18-14-1-2-15(11-14)19(18)13-5-9-17(21)10-6-13/h1-10,14-15H,11H2/t14-,15+
InChIKeyNVMCCLLEESZHJK-GASCZTMLSA-N
MW313.23 g/mol
LogP6.11
Rot. Bonds2

About (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 11381420) has the molecular formula C19H14Cl2 and a molecular weight of 313.23 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene
PubChem CID11381420
Molecular FormulaC19H14Cl2
Molecular Weight313.23 g/mol
Exact Mass312.05
IUPAC Name(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene
SMILESClc1ccc(C2=C(c3ccc(Cl)cc3)[C@H]3C=C[C@@H]2C3)cc1
InChIInChI=1S/C19H14Cl2/c20-16-7-3-12(4-8-16)18-14-1-2-15(11-14)19(18)13-5-9-17(21)10-6-13/h1-10,14-15H,11H2/t14-,15+
InChIKeyNVMCCLLEESZHJK-GASCZTMLSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.23
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene (CID 11381420) is (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene is Clc1ccc(C2=C(c3ccc(Cl)cc3)[C@H]3C=C[C@@H]2C3)cc1.
What is the InChIKey of (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is NVMCCLLEESZHJK-GASCZTMLSA-N. The full InChI is InChI=1S/C19H14Cl2/c20-16-7-3-12(4-8-16)18-14-1-2-15(11-14)19(18)13-5-9-17(21)10-6-13/h1-10,14-15H,11H2/t14-,15+.
What are the key properties of (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 313.23 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 11381420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).