4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

C41H32F3N3O3 — CID 174480920

IUPAC4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1
InChIInChI=1S/C34H24F3NO.C7H8N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,20,30-31H,1-2H3;3-5H,2H2,1H3
InChIKeyZEEKBTAUKICKTA-UHFFFAOYSA-N
MW671.72 g/mol
LogP9.33
Rot. Bonds4

About 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate

4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (PubChem CID 174480920) has the molecular formula C41H32F3N3O3 and a molecular weight of 671.72 g/mol. Its IUPAC name is 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
PubChem CID174480920
Molecular FormulaC41H32F3N3O3
Molecular Weight671.72 g/mol
Exact Mass671.24
IUPAC Name4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1
InChIInChI=1S/C34H24F3NO.C7H8N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,20,30-31H,1-2H3;3-5H,2H2,1H3
InChIKeyZEEKBTAUKICKTA-UHFFFAOYSA-N
XLogP9.33
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.72
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (CID 174480920) is 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.
What is the SMILES notation for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)C(C)C3c1ccc(C#N)cc1.
What is the InChIKey of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The InChIKey is ZEEKBTAUKICKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3NO.C7H8N2O2/c1-19-16-29-27(26-9-4-3-8-25(19)26)14-15-28-31(23-6-5-7-24(17-23)34(35,36)37)33(39)20(2)30(32(28)29)22-12-10-21(18-38)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,20,30-31H,1-2H3;3-5H,2H2,1H3.
What are the key properties of 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate has a molecular weight of 671.72 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174480920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).