2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

C27H26ClF3O7 — CID 69251787

IUPAC2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCOCOc1c(C(F)(F)F)ccc(COc2ccc(-c3ccc(CC(=O)O)cc3)c(Cl)c2)c1C(OC)OC
InChIInChI=1S/C27H26ClF3O7/c1-34-15-38-25-21(27(29,30)31)11-8-18(24(25)26(35-2)36-3)14-37-19-9-10-20(22(28)13-19)17-6-4-16(5-7-17)12-23(32)33/h4-11,13,26H,12,14-15H2,1-3H3,(H,32,33)
InChIKeyXOAODNZASYZVSU-UHFFFAOYSA-N
MW554.95 g/mol
LogP6.51
Rot. Bonds12

About 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 69251787) has the molecular formula C27H26ClF3O7 and a molecular weight of 554.95 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID69251787
Molecular FormulaC27H26ClF3O7
Molecular Weight554.95 g/mol
Exact Mass554.13
IUPAC Name2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCOCOc1c(C(F)(F)F)ccc(COc2ccc(-c3ccc(CC(=O)O)cc3)c(Cl)c2)c1C(OC)OC
InChIInChI=1S/C27H26ClF3O7/c1-34-15-38-25-21(27(29,30)31)11-8-18(24(25)26(35-2)36-3)14-37-19-9-10-20(22(28)13-19)17-6-4-16(5-7-17)12-23(32)33/h4-11,13,26H,12,14-15H2,1-3H3,(H,32,33)
InChIKeyXOAODNZASYZVSU-UHFFFAOYSA-N
XLogP6.51
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.95
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 69251787) is 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is COCOc1c(C(F)(F)F)ccc(COc2ccc(-c3ccc(CC(=O)O)cc3)c(Cl)c2)c1C(OC)OC.
What is the InChIKey of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is XOAODNZASYZVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3O7/c1-34-15-38-25-21(27(29,30)31)11-8-18(24(25)26(35-2)36-3)14-37-19-9-10-20(22(28)13-19)17-6-4-16(5-7-17)12-23(32)33/h4-11,13,26H,12,14-15H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 554.95 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[[2-(dimethoxymethyl)-3-(methoxymethoxy)-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 69251787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).