(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate

C26H29NO2 — CID 18469616

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
SMILESCC1CCC(C(C)C)C(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H29NO2/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-27)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,24H,14-16H2,1-3H3
InChIKeyFGTGOFIQKUHORR-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.02
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate (PubChem CID 18469616) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
PubChem CID18469616
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate
SMILESCC1CCC(C(C)C)C(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H29NO2/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-27)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,24H,14-16H2,1-3H3
InChIKeyFGTGOFIQKUHORR-UHFFFAOYSA-N
XLogP6.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
(5-methyl-2-propan-2-ylcyclohexyl) (E)-2-benzoyl-3-phenylprop-2-enoate
CID 6377362
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbut-2-enoate
CID 102316941
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
trans-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,3S)-2,3-diphenylcyclopropane-1-carboxylate
CID 11440296
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate (CID 18469616) is (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate is CC1CCC(C(C)C)C(OC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate?
The InChIKey is FGTGOFIQKUHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-18(2)22-15-14-19(3)16-24(22)29-26(28)23(17-27)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18-19,22,24H,14-16H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate has a molecular weight of 387.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-cyano-3,3-diphenylprop-2-enoate is sourced from PubChem (CID 18469616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).