2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

C30H21ClF3NO4 — CID 53321382

IUPAC2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(C(F)(F)F)cc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C30H21ClF3NO4/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)30(32,33)34/h1-14H,15-17H2,(H,37,38)
InChIKeyUWTLBJDYPAUTTF-UHFFFAOYSA-N
MW551.95 g/mol
LogP7.46
Rot. Bonds7

About 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 53321382) has the molecular formula C30H21ClF3NO4 and a molecular weight of 551.95 g/mol. Its IUPAC name is 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID53321382
Molecular FormulaC30H21ClF3NO4
Molecular Weight551.95 g/mol
Exact Mass551.11
IUPAC Name2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(C(F)(F)F)cc3)C4=O)c2)ccc1Cl
InChIInChI=1S/C30H21ClF3NO4/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)30(32,33)34/h1-14H,15-17H2,(H,37,38)
InChIKeyUWTLBJDYPAUTTF-UHFFFAOYSA-N
XLogP7.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.95
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 53321382) is 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(Cc3ccc(C(F)(F)F)cc3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is UWTLBJDYPAUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3NO4/c31-27-11-6-21(14-26(27)29(37)38)20-3-1-2-19(12-20)17-39-24-9-10-25-22(13-24)16-35(28(25)36)15-18-4-7-23(8-5-18)30(32,33)34/h1-14H,15-17H2,(H,37,38).
What are the key properties of 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 551.95 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[1-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53321382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).