(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate

C22H21IN2O2 — CID 164887795

IUPAC(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate
SMILESCC(C)(CCOC(=O)c1ccc(I)cc1)C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C22H21IN2O2/c1-22(2,12-13-27-21(26)17-8-10-19(23)11-9-17)20(18(14-24)15-25)16-6-4-3-5-7-16/h3-11,18,20H,12-13H2,1-2H3
InChIKeyASKSSRTZNWNVBJ-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.31
Rot. Bonds7

About (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate

(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate (PubChem CID 164887795) has the molecular formula C22H21IN2O2 and a molecular weight of 472.33 g/mol. Its IUPAC name is (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate.

Molecular Properties

Compound Name(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate
PubChem CID164887795
Molecular FormulaC22H21IN2O2
Molecular Weight472.33 g/mol
Exact Mass472.06
IUPAC Name(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate
SMILESCC(C)(CCOC(=O)c1ccc(I)cc1)C(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C22H21IN2O2/c1-22(2,12-13-27-21(26)17-8-10-19(23)11-9-17)20(18(14-24)15-25)16-6-4-3-5-7-16/h3-11,18,20H,12-13H2,1-2H3
InChIKeyASKSSRTZNWNVBJ-UHFFFAOYSA-N
XLogP5.31
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
CID 164887796
(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
CID 164887798
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
methyl (2S)-6,6-dicyano-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-5-phenylhexanoate
CID 164887807
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861
2-trimethylsilylethyl 4-iodobenzoate
CID 11290981
4,4-dimethylpentyl benzoate
CID 138733970
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
hexadecyl 4-iodobenzoate
CID 68623259
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597

Frequently Asked Questions

What is the IUPAC name of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate?
The IUPAC name of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate (CID 164887795) is (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate.
What is the SMILES notation for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate?
The canonical SMILES for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate is CC(C)(CCOC(=O)c1ccc(I)cc1)C(c1ccccc1)C(C#N)C#N.
What is the InChIKey of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate?
The InChIKey is ASKSSRTZNWNVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN2O2/c1-22(2,12-13-27-21(26)17-8-10-19(23)11-9-17)20(18(14-24)15-25)16-6-4-3-5-7-16/h3-11,18,20H,12-13H2,1-2H3.
What are the key properties of (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate?
(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate has a molecular weight of 472.33 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 4-iodobenzoate is sourced from PubChem (CID 164887795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).