3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one

C30H27BrF3NO4 — CID 90644128

IUPAC3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C30H27BrF3NO4/c1-4-38-24-16-22(30(32,33)34)13-10-21(24)17-35-26(19-11-14-23(31)15-12-19)25(28(29(35)37)39-18(2)3)27(36)20-8-6-5-7-9-20/h5-16,18,26H,4,17H2,1-3H3
InChIKeyYTQCEGJVVHJZMR-UHFFFAOYSA-N
MW602.45 g/mol
LogP7.51
Rot. Bonds9

About 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one

3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (PubChem CID 90644128) has the molecular formula C30H27BrF3NO4 and a molecular weight of 602.45 g/mol. Its IUPAC name is 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
PubChem CID90644128
Molecular FormulaC30H27BrF3NO4
Molecular Weight602.45 g/mol
Exact Mass601.11
IUPAC Name3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C30H27BrF3NO4/c1-4-38-24-16-22(30(32,33)34)13-10-21(24)17-35-26(19-11-14-23(31)15-12-19)25(28(29(35)37)39-18(2)3)27(36)20-8-6-5-7-9-20/h5-16,18,26H,4,17H2,1-3H3
InChIKeyYTQCEGJVVHJZMR-UHFFFAOYSA-N
XLogP7.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The IUPAC name of 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (CID 90644128) is 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The canonical SMILES for 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one is CCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The InChIKey is YTQCEGJVVHJZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3NO4/c1-4-38-24-16-22(30(32,33)34)13-10-21(24)17-35-26(19-11-14-23(31)15-12-19)25(28(29(35)37)39-18(2)3)27(36)20-8-6-5-7-9-20/h5-16,18,26H,4,17H2,1-3H3.
What are the key properties of 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one has a molecular weight of 602.45 g/mol, XLogP of 7.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(4-bromophenyl)-1-[[2-ethoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one is sourced from PubChem (CID 90644128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).