2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

C29H29F3O6 — CID 11562788

IUPAC2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCCc1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O
InChIInChI=1S/C29H29F3O6/c1-5-17-14-19(6-7-20(17)15-24(33)34)18-8-11-22(12-9-18)37-16-21-10-13-23(29(30,31)32)26(35)25(21)27(36)38-28(2,3)4/h6-14,35H,5,15-16H2,1-4H3,(H,33,34)
InChIKeyURHWIOIILMMTRO-UHFFFAOYSA-N
MW530.54 g/mol
LogP6.80
Rot. Bonds8

About 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid

2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (PubChem CID 11562788) has the molecular formula C29H29F3O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
PubChem CID11562788
Molecular FormulaC29H29F3O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid
SMILESCCc1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O
InChIInChI=1S/C29H29F3O6/c1-5-17-14-19(6-7-20(17)15-24(33)34)18-8-11-22(12-9-18)37-16-21-10-13-23(29(30,31)32)26(35)25(21)27(36)38-28(2,3)4/h6-14,35H,5,15-16H2,1-4H3,(H,33,34)
InChIKeyURHWIOIILMMTRO-UHFFFAOYSA-N
XLogP6.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid (CID 11562788) is 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is CCc1cc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
The InChIKey is URHWIOIILMMTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O6/c1-5-17-14-19(6-7-20(17)15-24(33)34)18-8-11-22(12-9-18)37-16-21-10-13-23(29(30,31)32)26(35)25(21)27(36)38-28(2,3)4/h6-14,35H,5,15-16H2,1-4H3,(H,33,34).
What are the key properties of 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid?
2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid has a molecular weight of 530.54 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]acetic acid is sourced from PubChem (CID 11562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).