2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid

C27H25Cl2F3O4 — CID 25059980

IUPAC2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCC(OCc2ccccc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C27H25Cl2F3O4/c1-2-21(26(33)34)36-23-15-11-19(24(28)25(23)29)10-14-22(35-16-17-6-4-3-5-7-17)18-8-12-20(13-9-18)27(30,31)32/h3-9,11-13,15,21-22H,2,10,14,16H2,1H3,(H,33,34)
InChIKeyAEYMXPBQKYBJCN-UHFFFAOYSA-N
MW541.39 g/mol
LogP8.14
Rot. Bonds11

About 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid

2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid (PubChem CID 25059980) has the molecular formula C27H25Cl2F3O4 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
PubChem CID25059980
Molecular FormulaC27H25Cl2F3O4
Molecular Weight541.39 g/mol
Exact Mass540.11
IUPAC Name2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(CCC(OCc2ccccc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C27H25Cl2F3O4/c1-2-21(26(33)34)36-23-15-11-19(24(28)25(23)29)10-14-22(35-16-17-6-4-3-5-7-17)18-8-12-20(13-9-18)27(30,31)32/h3-9,11-13,15,21-22H,2,10,14,16H2,1H3,(H,33,34)
InChIKeyAEYMXPBQKYBJCN-UHFFFAOYSA-N
XLogP8.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid (CID 25059980) is 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid is CCC(Oc1ccc(CCC(OCc2ccccc2)c2ccc(C(F)(F)F)cc2)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
The InChIKey is AEYMXPBQKYBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3O4/c1-2-21(26(33)34)36-23-15-11-19(24(28)25(23)29)10-14-22(35-16-17-6-4-3-5-7-17)18-8-12-20(13-9-18)27(30,31)32/h3-9,11-13,15,21-22H,2,10,14,16H2,1H3,(H,33,34).
What are the key properties of 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid?
2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid has a molecular weight of 541.39 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dichloro-4-[3-phenylmethoxy-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid is sourced from PubChem (CID 25059980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).