6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine

C23H33ClO2 — CID 141379280

IUPAC6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine
SMILESCc1cc2c(cc1Cl)C(C1CCCCCC1)(C1CCCCCC1)OCO2
InChIInChI=1S/C23H33ClO2/c1-17-14-22-20(15-21(17)24)23(26-16-25-22,18-10-6-2-3-7-11-18)19-12-8-4-5-9-13-19/h14-15,18-19H,2-13,16H2,1H3
InChIKeyIDCRRWKNJDVSMO-UHFFFAOYSA-N
MW376.97 g/mol
LogP7.15
Rot. Bonds2

About 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine

6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine (PubChem CID 141379280) has the molecular formula C23H33ClO2 and a molecular weight of 376.97 g/mol. Its IUPAC name is 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine.

Molecular Properties

Compound Name6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine
PubChem CID141379280
Molecular FormulaC23H33ClO2
Molecular Weight376.97 g/mol
Exact Mass376.22
IUPAC Name6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine
SMILESCc1cc2c(cc1Cl)C(C1CCCCCC1)(C1CCCCCC1)OCO2
InChIInChI=1S/C23H33ClO2/c1-17-14-22-20(15-21(17)24)23(26-16-25-22,18-10-6-2-3-7-11-18)19-12-8-4-5-9-13-19/h14-15,18-19H,2-13,16H2,1H3
InChIKeyIDCRRWKNJDVSMO-UHFFFAOYSA-N
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine?
The IUPAC name of 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine (CID 141379280) is 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine.
What is the SMILES notation for 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine?
The canonical SMILES for 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine is Cc1cc2c(cc1Cl)C(C1CCCCCC1)(C1CCCCCC1)OCO2.
What is the InChIKey of 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine?
The InChIKey is IDCRRWKNJDVSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO2/c1-17-14-22-20(15-21(17)24)23(26-16-25-22,18-10-6-2-3-7-11-18)19-12-8-4-5-9-13-19/h14-15,18-19H,2-13,16H2,1H3.
What are the key properties of 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine?
6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine has a molecular weight of 376.97 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-di(cycloheptyl)-7-methyl-1,3-benzodioxine is sourced from PubChem (CID 141379280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).