6-chloro-1,1-dimethyl-3,4-diphenylisochromene

C23H19ClO — CID 56839038

IUPAC6-chloro-1,1-dimethyl-3,4-diphenylisochromene
SMILESCC1(C)OC(c2ccccc2)=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H19ClO/c1-23(2)20-14-13-18(24)15-19(20)21(16-9-5-3-6-10-16)22(25-23)17-11-7-4-8-12-17/h3-15H,1-2H3
InChIKeyKYTWZUAWIVZMAK-UHFFFAOYSA-N
MW346.86 g/mol
LogP6.52
Rot. Bonds2

About 6-chloro-1,1-dimethyl-3,4-diphenylisochromene

6-chloro-1,1-dimethyl-3,4-diphenylisochromene (PubChem CID 56839038) has the molecular formula C23H19ClO and a molecular weight of 346.86 g/mol. Its IUPAC name is 6-chloro-1,1-dimethyl-3,4-diphenylisochromene.

Molecular Properties

Compound Name6-chloro-1,1-dimethyl-3,4-diphenylisochromene
PubChem CID56839038
Molecular FormulaC23H19ClO
Molecular Weight346.86 g/mol
Exact Mass346.11
IUPAC Name6-chloro-1,1-dimethyl-3,4-diphenylisochromene
SMILESCC1(C)OC(c2ccccc2)=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H19ClO/c1-23(2)20-14-13-18(24)15-19(20)21(16-9-5-3-6-10-16)22(25-23)17-11-7-4-8-12-17/h3-15H,1-2H3
InChIKeyKYTWZUAWIVZMAK-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.86
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dimethyl-3,4-diphenylisochromene?
The IUPAC name of 6-chloro-1,1-dimethyl-3,4-diphenylisochromene (CID 56839038) is 6-chloro-1,1-dimethyl-3,4-diphenylisochromene.
What is the SMILES notation for 6-chloro-1,1-dimethyl-3,4-diphenylisochromene?
The canonical SMILES for 6-chloro-1,1-dimethyl-3,4-diphenylisochromene is CC1(C)OC(c2ccccc2)=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-1,1-dimethyl-3,4-diphenylisochromene?
The InChIKey is KYTWZUAWIVZMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClO/c1-23(2)20-14-13-18(24)15-19(20)21(16-9-5-3-6-10-16)22(25-23)17-11-7-4-8-12-17/h3-15H,1-2H3.
What are the key properties of 6-chloro-1,1-dimethyl-3,4-diphenylisochromene?
6-chloro-1,1-dimethyl-3,4-diphenylisochromene has a molecular weight of 346.86 g/mol, XLogP of 6.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dimethyl-3,4-diphenylisochromene is sourced from PubChem (CID 56839038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).