(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate

C24H26N2O2 — CID 164887798

IUPAC(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
SMILESCC(CCC(C)(C)C(c1ccccc1)C(C#N)C#N)OC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O2/c1-18(28-23(27)20-12-8-5-9-13-20)14-15-24(2,3)22(21(16-25)17-26)19-10-6-4-7-11-19/h4-13,18,21-22H,14-15H2,1-3H3
InChIKeyZVBUCFVJQGMJAZ-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.49
Rot. Bonds8

About (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate

(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate (PubChem CID 164887798) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate.

Molecular Properties

Compound Name(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
PubChem CID164887798
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
SMILESCC(CCC(C)(C)C(c1ccccc1)C(C#N)C#N)OC(=O)c1ccccc1
InChIInChI=1S/C24H26N2O2/c1-18(28-23(27)20-12-8-5-9-13-20)14-15-24(2,3)22(21(16-25)17-26)19-10-6-4-7-11-19/h4-13,18,21-22H,14-15H2,1-3H3
InChIKeyZVBUCFVJQGMJAZ-UHFFFAOYSA-N
XLogP5.49
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
[(2S)-pentan-2-yl] benzoate
CID 101019298
(5,5-dicyano-3,3-dimethyl-4-phenylpentyl) 1,2-oxazole-5-carboxylate
CID 164887796
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
1-(cyclobutadienyl)propan-2-yl benzoate
CID 144691187
1-phenylethyl benzoate
CID 174857426
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
4-benzoyloxypentanoic acid;phenol
CID 175108201
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001

Frequently Asked Questions

What is the IUPAC name of (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate?
The IUPAC name of (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate (CID 164887798) is (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate.
What is the SMILES notation for (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate?
The canonical SMILES for (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate is CC(CCC(C)(C)C(c1ccccc1)C(C#N)C#N)OC(=O)c1ccccc1.
What is the InChIKey of (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate?
The InChIKey is ZVBUCFVJQGMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-18(28-23(27)20-12-8-5-9-13-20)14-15-24(2,3)22(21(16-25)17-26)19-10-6-4-7-11-19/h4-13,18,21-22H,14-15H2,1-3H3.
What are the key properties of (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate?
(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate has a molecular weight of 374.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate is sourced from PubChem (CID 164887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).