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

C29H29F3O6 — CID 11584574

IUPAC2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H29F3O6/c1-5-22(26(34)35)19-8-6-17(7-9-19)18-10-13-21(14-11-18)37-16-20-12-15-23(29(30,31)32)25(33)24(20)27(36)38-28(2,3)4/h6-15,22,33H,5,16H2,1-4H3,(H,34,35)
InChIKeyOXKMQSWFIIJBCJ-UHFFFAOYSA-N
MW530.54 g/mol
LogP7.19
Rot. Bonds8

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

2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid (PubChem CID 11584574) has the molecular formula C29H29F3O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
PubChem CID11584574
Molecular FormulaC29H29F3O6
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H29F3O6/c1-5-22(26(34)35)19-8-6-17(7-9-19)18-10-13-21(14-11-18)37-16-20-12-15-23(29(30,31)32)25(33)24(20)27(36)38-28(2,3)4/h6-15,22,33H,5,16H2,1-4H3,(H,34,35)
InChIKeyOXKMQSWFIIJBCJ-UHFFFAOYSA-N
XLogP7.19
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 ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid (CID 11584574) is 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(-c2ccc(OCc3ccc(C(F)(F)F)c(O)c3C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid?
The InChIKey is OXKMQSWFIIJBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O6/c1-5-22(26(34)35)19-8-6-17(7-9-19)18-10-13-21(14-11-18)37-16-20-12-15-23(29(30,31)32)25(33)24(20)27(36)38-28(2,3)4/h6-15,22,33H,5,16H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid?
2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid has a molecular weight of 530.54 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 11584574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).