3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine

C26H26ClNO3 — CID 11611832

IUPAC3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(Nc3cccc4ccccc34)CC2)OO1
InChIInChI=1S/C26H26ClNO3/c1-18(19-9-11-21(27)12-10-19)25-17-29-26(31-30-25)15-13-22(14-16-26)28-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,22,25,28H,1,13-17H2
InChIKeyDAPVMFKOBJPYGI-UHFFFAOYSA-N
MW435.95 g/mol
LogP6.60
Rot. Bonds4

About 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine

3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine (PubChem CID 11611832) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine
PubChem CID11611832
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine
SMILESC=C(c1ccc(Cl)cc1)C1COC2(CCC(Nc3cccc4ccccc34)CC2)OO1
InChIInChI=1S/C26H26ClNO3/c1-18(19-9-11-21(27)12-10-19)25-17-29-26(31-30-25)15-13-22(14-16-26)28-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,22,25,28H,1,13-17H2
InChIKeyDAPVMFKOBJPYGI-UHFFFAOYSA-N
XLogP6.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 56.60
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 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The IUPAC name of 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine (CID 11611832) is 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine is C=C(c1ccc(Cl)cc1)C1COC2(CCC(Nc3cccc4ccccc34)CC2)OO1.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine?
The InChIKey is DAPVMFKOBJPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-18(19-9-11-21(27)12-10-19)25-17-29-26(31-30-25)15-13-22(14-16-26)28-24-8-4-6-20-5-2-3-7-23(20)24/h2-12,22,25,28H,1,13-17H2.
What are the key properties of 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine?
3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine has a molecular weight of 435.95 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethenyl]-N-naphthalen-1-yl-1,2,5-trioxaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 11611832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).