(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile

C23H21Cl2NO2 — CID 122548007

IUPAC(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile
SMILESCOC1CCC2(CC1)Cc1ccc(Oc3cc(Cl)cc(Cl)c3)cc1/C2=C\C#N
InChIInChI=1S/C23H21Cl2NO2/c1-27-18-4-7-23(8-5-18)14-15-2-3-19(13-21(15)22(23)6-9-26)28-20-11-16(24)10-17(25)12-20/h2-3,6,10-13,18H,4-5,7-8,14H2,1H3/b22-6+
InChIKeyVETZZNHZFNTFFN-GEVRCRHISA-N
MW414.33 g/mol
LogP6.82
Rot. Bonds3

About (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile

(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile (PubChem CID 122548007) has the molecular formula C23H21Cl2NO2 and a molecular weight of 414.33 g/mol. Its IUPAC name is (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile
PubChem CID122548007
Molecular FormulaC23H21Cl2NO2
Molecular Weight414.33 g/mol
Exact Mass413.09
IUPAC Name(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile
SMILESCOC1CCC2(CC1)Cc1ccc(Oc3cc(Cl)cc(Cl)c3)cc1/C2=C\C#N
InChIInChI=1S/C23H21Cl2NO2/c1-27-18-4-7-23(8-5-18)14-15-2-3-19(13-21(15)22(23)6-9-26)28-20-11-16(24)10-17(25)12-20/h2-3,6,10-13,18H,4-5,7-8,14H2,1H3/b22-6+
InChIKeyVETZZNHZFNTFFN-GEVRCRHISA-N
XLogP6.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.33
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile (CID 122548007) is (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile is COC1CCC2(CC1)Cc1ccc(Oc3cc(Cl)cc(Cl)c3)cc1/C2=C\C#N.
What is the InChIKey of (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile?
The InChIKey is VETZZNHZFNTFFN-GEVRCRHISA-N. The full InChI is InChI=1S/C23H21Cl2NO2/c1-27-18-4-7-23(8-5-18)14-15-2-3-19(13-21(15)22(23)6-9-26)28-20-11-16(24)10-17(25)12-20/h2-3,6,10-13,18H,4-5,7-8,14H2,1H3/b22-6+.
What are the key properties of (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile?
(2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile has a molecular weight of 414.33 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-(3,5-dichlorophenoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]acetonitrile is sourced from PubChem (CID 122548007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).