5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one

C26H23ClF3NO4 — CID 156820789

IUPAC5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)Oc1ccc(C(COc2ccc(OC(F)(F)F)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClF3NO4/c1-16(2)34-21-6-3-17(4-7-21)24(31-14-18-13-19(27)5-12-23(18)25(31)32)15-33-20-8-10-22(11-9-20)35-26(28,29)30/h3-13,16,24H,14-15H2,1-2H3
InChIKeyRNEBVDCOGNNSDN-UHFFFAOYSA-N
MW505.92 g/mol
LogP6.80
Rot. Bonds8

About 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one

5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one (PubChem CID 156820789) has the molecular formula C26H23ClF3NO4 and a molecular weight of 505.92 g/mol. Its IUPAC name is 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one
PubChem CID156820789
Molecular FormulaC26H23ClF3NO4
Molecular Weight505.92 g/mol
Exact Mass505.13
IUPAC Name5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one
SMILESCC(C)Oc1ccc(C(COc2ccc(OC(F)(F)F)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1
InChIInChI=1S/C26H23ClF3NO4/c1-16(2)34-21-6-3-17(4-7-21)24(31-14-18-13-19(27)5-12-23(18)25(31)32)15-33-20-8-10-22(11-9-20)35-26(28,29)30/h3-13,16,24H,14-15H2,1-2H3
InChIKeyRNEBVDCOGNNSDN-UHFFFAOYSA-N
XLogP6.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
CID 156820773
5-chloro-2-[2-(4-methoxyphenoxy)-1-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
CID 156820853
6-chloro-2-[2-(4-ethoxyphenoxy)-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
CID 156820814
5-chloro-2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
CID 156820840
5-fluoro-2-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-3H-isoindol-1-one
CID 142690861
2-propan-2-yl-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 172605277
2-[2-[(6-methyl-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)ethyl]-3H-isoindol-1-one
CID 156820786
5-bromo-2-[1-(2,6-difluoro-4-methoxyphenyl)-2-(4-methoxyphenoxy)ethyl]-3H-isoindol-1-one
CID 156820757
7-chloro-2-[(1S)-1-(4-chlorophenyl)ethyl]-5-(trifluoromethoxy)-3H-isoindol-1-one
CID 70953797
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277915
(3R)-N-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706311
1-[2-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]ethyl]-3,4-dihydropyridin-2-one
CID 151940412

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one?
The IUPAC name of 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one (CID 156820789) is 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one is CC(C)Oc1ccc(C(COc2ccc(OC(F)(F)F)cc2)N2Cc3cc(Cl)ccc3C2=O)cc1.
What is the InChIKey of 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one?
The InChIKey is RNEBVDCOGNNSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3NO4/c1-16(2)34-21-6-3-17(4-7-21)24(31-14-18-13-19(27)5-12-23(18)25(31)32)15-33-20-8-10-22(11-9-20)35-26(28,29)30/h3-13,16,24H,14-15H2,1-2H3.
What are the key properties of 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one?
5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one has a molecular weight of 505.92 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(4-propan-2-yloxyphenyl)-2-[4-(trifluoromethoxy)phenoxy]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 156820789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).