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

C39H30BrF3N2O3 — CID 174480998

IUPAC4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(Br)cc1
InChIInChI=1S/C32H22BrF3O.C7H8N2O2/c1-18-15-28-25(24-8-3-2-7-23(18)24)13-14-26-30(20-5-4-6-21(16-20)32(34,35)36)29(37)17-27(31(26)28)19-9-11-22(33)12-10-19;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,27,30H,17H2,1H3;3-5H,2H2,1H3
InChIKeyMHRSXULCTCUEOB-UHFFFAOYSA-N
MW711.58 g/mol
LogP9.97
Rot. Bonds4

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

4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate (PubChem CID 174480998) has the molecular formula C39H30BrF3N2O3 and a molecular weight of 711.58 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate
PubChem CID174480998
Molecular FormulaC39H30BrF3N2O3
Molecular Weight711.58 g/mol
Exact Mass710.14
IUPAC Name4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(Br)cc1
InChIInChI=1S/C32H22BrF3O.C7H8N2O2/c1-18-15-28-25(24-8-3-2-7-23(18)24)13-14-26-30(20-5-4-6-21(16-20)32(34,35)36)29(37)17-27(31(26)28)19-9-11-22(33)12-10-19;1-2-11-7(10)6-3-8-5-9-4-6/h2-16,27,30H,17H2,1H3;3-5H,2H2,1H3
InChIKeyMHRSXULCTCUEOB-UHFFFAOYSA-N
XLogP9.97
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.58
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate (CID 174480998) is 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate.
What is the SMILES notation for 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.Cc1cc2c3c(ccc2c2ccccc12)C(c1cccc(C(F)(F)F)c1)C(=O)CC3c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate?
The InChIKey is MHRSXULCTCUEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrF3O.C7H8N2O2/c1-18-15-28-25(24-8-3-2-7-23(18)24)13-14-26-30(20-5-4-6-21(16-20)32(34,35)36)29(37)17-27(31(26)28)19-9-11-22(33)12-10-19;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 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate?
4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate has a molecular weight of 711.58 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-chrysen-2-one;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174480998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).