ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one

C39H30F3N3O5 — CID 174480914

IUPACethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H22F3NO3.C7H8N2O2/c1-18-14-28-25(24-11-3-2-10-23(18)24)12-13-26-30(20-7-4-8-21(15-20)32(33,34)35)29(37)17-27(31(26)28)19-6-5-9-22(16-19)36(38)39;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,27,30H,17H2,1H3;3-5H,2H2,1H3
InChIKeyKTHKGNYEVWDWKA-UHFFFAOYSA-N
MW677.68 g/mol
LogP9.12
Rot. Bonds5

About ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one

ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one (PubChem CID 174480914) has the molecular formula C39H30F3N3O5 and a molecular weight of 677.68 g/mol. Its IUPAC name is ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one.

Molecular Properties

Compound Nameethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one
PubChem CID174480914
Molecular FormulaC39H30F3N3O5
Molecular Weight677.68 g/mol
Exact Mass677.21
IUPAC Nameethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C32H22F3NO3.C7H8N2O2/c1-18-14-28-25(24-11-3-2-10-23(18)24)12-13-26-30(20-7-4-8-21(15-20)32(33,34)35)29(37)17-27(31(26)28)19-6-5-9-22(16-19)36(38)39;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,27,30H,17H2,1H3;3-5H,2H2,1H3
InChIKeyKTHKGNYEVWDWKA-UHFFFAOYSA-N
XLogP9.12
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.68
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one?
The IUPAC name of ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one (CID 174480914) is ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one.
What is the SMILES notation for ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one?
The canonical SMILES for ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one?
The InChIKey is KTHKGNYEVWDWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3NO3.C7H8N2O2/c1-18-14-28-25(24-11-3-2-10-23(18)24)12-13-26-30(20-7-4-8-21(15-20)32(33,34)35)29(37)17-27(31(26)28)19-6-5-9-22(16-19)36(38)39;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,27,30H,17H2,1H3;3-5H,2H2,1H3.
What are the key properties of ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one?
ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one has a molecular weight of 677.68 g/mol, XLogP of 9.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyrimidine-5-carboxylate;6-methyl-4-(3-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one is sourced from PubChem (CID 174480914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).