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

C42H32F3N3O4 — CID 174494177

IUPAC4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCC(=O)C1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccc3c(cc(C)c4ccccc43)c2C1c1ccc(C#N)cc1.CCOC(=O)c1cncnc1
InChIInChI=1S/C35H24F3NO2.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)35(36,37)38)34(41)30(20(2)40)32(33(28)29)22-12-10-21(18-39)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,30-32H,1-2H3;3-5H,2H2,1H3
InChIKeyNJOLSAWODCURGJ-UHFFFAOYSA-N
MW699.73 g/mol
LogP8.90
Rot. Bonds5

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

4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (PubChem CID 174494177) has the molecular formula C42H32F3N3O4 and a molecular weight of 699.73 g/mol. Its IUPAC name is 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
PubChem CID174494177
Molecular FormulaC42H32F3N3O4
Molecular Weight699.73 g/mol
Exact Mass699.23
IUPAC Name4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate
SMILESCC(=O)C1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccc3c(cc(C)c4ccccc43)c2C1c1ccc(C#N)cc1.CCOC(=O)c1cncnc1
InChIInChI=1S/C35H24F3NO2.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)35(36,37)38)34(41)30(20(2)40)32(33(28)29)22-12-10-21(18-39)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,30-32H,1-2H3;3-5H,2H2,1H3
InChIKeyNJOLSAWODCURGJ-UHFFFAOYSA-N
XLogP8.90
TPSA110.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.73
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 174480908
CID 174480908
CID 174480914
CID 174480914
CID 174480920
CID 174480920
CID 174480930
CID 174480930
CID 174480998
CID 174480998
CID 174494141
CID 174494141
CID 174494205
CID 174494205
CID 174494213
CID 174494213
CID 174494254
CID 174494254
CID 174494268
CID 174494268
CID 175243471
CID 175243471
CID 175243543
CID 175243543

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate (CID 174494177) is 4-[3-acetyl-6-methyl-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-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is CC(=O)C1C(=O)C(c2cccc(C(F)(F)F)c2)c2ccc3c(cc(C)c4ccccc43)c2C1c1ccc(C#N)cc1.CCOC(=O)c1cncnc1.
What is the InChIKey of 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
The InChIKey is NJOLSAWODCURGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F3NO2.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)35(36,37)38)34(41)30(20(2)40)32(33(28)29)22-12-10-21(18-39)11-13-22;1-2-11-7(10)6-3-8-5-9-4-6/h3-17,30-32H,1-2H3;3-5H,2H2,1H3.
What are the key properties of 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate?
4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate has a molecular weight of 699.73 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-4-yl]benzonitrile;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174494177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).