2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone

C28H23ClF3NO3 — CID 18398194

IUPAC2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone
SMILESO=C(COc1ccc(-c2ccc(C3=NC(c4ccccc4Cl)CC3)c(OC(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C28H23ClF3NO3/c29-23-4-2-1-3-21(23)24-13-14-25(33-24)22-12-9-19(15-27(22)36-28(30,31)32)17-7-10-20(11-8-17)35-16-26(34)18-5-6-18/h1-4,7-12,15,18,24H,5-6,13-14,16H2
InChIKeySFEOXHSXGZNBSH-UHFFFAOYSA-N
MW513.94 g/mol
LogP7.59
Rot. Bonds8

About 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone

2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone (PubChem CID 18398194) has the molecular formula C28H23ClF3NO3 and a molecular weight of 513.94 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone
PubChem CID18398194
Molecular FormulaC28H23ClF3NO3
Molecular Weight513.94 g/mol
Exact Mass513.13
IUPAC Name2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone
SMILESO=C(COc1ccc(-c2ccc(C3=NC(c4ccccc4Cl)CC3)c(OC(F)(F)F)c2)cc1)C1CC1
InChIInChI=1S/C28H23ClF3NO3/c29-23-4-2-1-3-21(23)24-13-14-25(33-24)22-12-9-19(15-27(22)36-28(30,31)32)17-7-10-20(11-8-17)35-16-26(34)18-5-6-18/h1-4,7-12,15,18,24H,5-6,13-14,16H2
InChIKeySFEOXHSXGZNBSH-UHFFFAOYSA-N
XLogP7.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.94
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone?
The IUPAC name of 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone (CID 18398194) is 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone.
What is the SMILES notation for 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone?
The canonical SMILES for 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone is O=C(COc1ccc(-c2ccc(C3=NC(c4ccccc4Cl)CC3)c(OC(F)(F)F)c2)cc1)C1CC1.
What is the InChIKey of 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone?
The InChIKey is SFEOXHSXGZNBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO3/c29-23-4-2-1-3-21(23)24-13-14-25(33-24)22-12-9-19(15-27(22)36-28(30,31)32)17-7-10-20(11-8-17)35-16-26(34)18-5-6-18/h1-4,7-12,15,18,24H,5-6,13-14,16H2.
What are the key properties of 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone?
2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone has a molecular weight of 513.94 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-yl]-3-(trifluoromethoxy)phenyl]phenoxy]-1-cyclopropylethanone is sourced from PubChem (CID 18398194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).