9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine

C23H26ClNO3 — CID 25032703

IUPAC9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine
SMILESC=C(c1ccc(Cl)cc1)C1CCOC2(CCC(Nc3ccccc3)CC2)OO1
InChIInChI=1S/C23H26ClNO3/c1-17(18-7-9-19(24)10-8-18)22-13-16-26-23(28-27-22)14-11-21(12-15-23)25-20-5-3-2-4-6-20/h2-10,21-22,25H,1,11-16H2
InChIKeyUHFHAKVAUVOZLR-UHFFFAOYSA-N
MW399.92 g/mol
LogP5.84
Rot. Bonds4

About 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine

9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine (PubChem CID 25032703) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine.

Molecular Properties

Compound Name9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine
PubChem CID25032703
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine
SMILESC=C(c1ccc(Cl)cc1)C1CCOC2(CCC(Nc3ccccc3)CC2)OO1
InChIInChI=1S/C23H26ClNO3/c1-17(18-7-9-19(24)10-8-18)22-13-16-26-23(28-27-22)14-11-21(12-15-23)25-20-5-3-2-4-6-20/h2-10,21-22,25H,1,11-16H2
InChIKeyUHFHAKVAUVOZLR-UHFFFAOYSA-N
XLogP5.84
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.92
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The IUPAC name of 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine (CID 25032703) is 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine.
What is the SMILES notation for 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The canonical SMILES for 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine is C=C(c1ccc(Cl)cc1)C1CCOC2(CCC(Nc3ccccc3)CC2)OO1.
What is the InChIKey of 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
The InChIKey is UHFHAKVAUVOZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO3/c1-17(18-7-9-19(24)10-8-18)22-13-16-26-23(28-27-22)14-11-21(12-15-23)25-20-5-3-2-4-6-20/h2-10,21-22,25H,1,11-16H2.
What are the key properties of 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine?
9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine has a molecular weight of 399.92 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(4-chlorophenyl)ethenyl]-N-phenyl-7,8,12-trioxaspiro[5.6]dodecan-3-amine is sourced from PubChem (CID 25032703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).