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

C29H25BrF3NO4 — CID 90644129

IUPAC3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C29H25BrF3NO4/c1-17(2)38-27-24(26(35)19-7-5-4-6-8-19)25(18-10-13-22(30)14-11-18)34(28(27)36)16-20-9-12-21(29(31,32)33)15-23(20)37-3/h4-15,17,25H,16H2,1-3H3
InChIKeyLXIKGNVHAYBTIO-UHFFFAOYSA-N
MW588.42 g/mol
LogP7.12
Rot. Bonds8

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

3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (PubChem CID 90644129) has the molecular formula C29H25BrF3NO4 and a molecular weight of 588.42 g/mol. Its IUPAC name is 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
PubChem CID90644129
Molecular FormulaC29H25BrF3NO4
Molecular Weight588.42 g/mol
Exact Mass587.09
IUPAC Name3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one
SMILESCOc1cc(C(F)(F)F)ccc1CN1C(=O)C(OC(C)C)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C29H25BrF3NO4/c1-17(2)38-27-24(26(35)19-7-5-4-6-8-19)25(18-10-13-22(30)14-11-18)34(28(27)36)16-20-9-12-21(29(31,32)33)15-23(20)37-3/h4-15,17,25H,16H2,1-3H3
InChIKeyLXIKGNVHAYBTIO-UHFFFAOYSA-N
XLogP7.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.42
LogP ≤ 57.12
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-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The IUPAC name of 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one (CID 90644129) is 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-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-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The canonical SMILES for 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one is COc1cc(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-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
The InChIKey is LXIKGNVHAYBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3NO4/c1-17(2)38-27-24(26(35)19-7-5-4-6-8-19)25(18-10-13-22(30)14-11-18)34(28(27)36)16-20-9-12-21(29(31,32)33)15-23(20)37-3/h4-15,17,25H,16H2,1-3H3.
What are the key properties of 3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one?
3-benzoyl-2-(4-bromophenyl)-1-[[2-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one has a molecular weight of 588.42 g/mol, XLogP of 7.12, 8 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-methoxy-4-(trifluoromethyl)phenyl]methyl]-4-propan-2-yloxy-2H-pyrrol-5-one is sourced from PubChem (CID 90644129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).