[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate

C22H17N3O2 — CID 140505140

IUPAC[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
SMILESCC1=C(C#N)C(c2ccc(OC(=O)c3ccccc3)cc2)C(C#N)=C(C)N1
InChIInChI=1S/C22H17N3O2/c1-14-19(12-23)21(20(13-24)15(2)25-14)16-8-10-18(11-9-16)27-22(26)17-6-4-3-5-7-17/h3-11,21,25H,1-2H3
InChIKeyFHHDTRNQTUXJGJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP4.19
Rot. Bonds3

About [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate

[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate (PubChem CID 140505140) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
PubChem CID140505140
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate
SMILESCC1=C(C#N)C(c2ccc(OC(=O)c3ccccc3)cc2)C(C#N)=C(C)N1
InChIInChI=1S/C22H17N3O2/c1-14-19(12-23)21(20(13-24)15(2)25-14)16-8-10-18(11-9-16)27-22(26)17-6-4-3-5-7-17/h3-11,21,25H,1-2H3
InChIKeyFHHDTRNQTUXJGJ-UHFFFAOYSA-N
XLogP4.19
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[4-[[2,3,4,5,6-pentakis[[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,4-dihydropyridine-3,5-dicarbonitrile
CID 132602058
4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626184
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate
CID 70197006
ethyl (4R)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596746
ethyl 4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3424451
[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] benzoate
CID 1279486
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
methyl (4S)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160899
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate?
The IUPAC name of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate (CID 140505140) is [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate.
What is the SMILES notation for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate?
The canonical SMILES for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate is CC1=C(C#N)C(c2ccc(OC(=O)c3ccccc3)cc2)C(C#N)=C(C)N1.
What is the InChIKey of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate?
The InChIKey is FHHDTRNQTUXJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-14-19(12-23)21(20(13-24)15(2)25-14)16-8-10-18(11-9-16)27-22(26)17-6-4-3-5-7-17/h3-11,21,25H,1-2H3.
What are the key properties of [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate?
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate has a molecular weight of 355.40 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl] benzoate is sourced from PubChem (CID 140505140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).