3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid

C27H28ClF3O5 — CID 89303326

IUPAC3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid
SMILESCCOC(=O)CCc1ccccc1.O=C(O)CCc1ccccc1.Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H14O2.C9H10O2.C7H4ClF3O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,2,8-9H2,1H3;1-5H,6-7H2,(H,10,11);1-3,12H
InChIKeyFHSURBCAYJMDQR-UHFFFAOYSA-N
MW524.96 g/mol
LogP6.95
Rot. Bonds7

About 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid

3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid (PubChem CID 89303326) has the molecular formula C27H28ClF3O5 and a molecular weight of 524.96 g/mol. Its IUPAC name is 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid.

Molecular Properties

Compound Name3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid
PubChem CID89303326
Molecular FormulaC27H28ClF3O5
Molecular Weight524.96 g/mol
Exact Mass524.16
IUPAC Name3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid
SMILESCCOC(=O)CCc1ccccc1.O=C(O)CCc1ccccc1.Oc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H14O2.C9H10O2.C7H4ClF3O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,2,8-9H2,1H3;1-5H,6-7H2,(H,10,11);1-3,12H
InChIKeyFHSURBCAYJMDQR-UHFFFAOYSA-N
XLogP6.95
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid?
The IUPAC name of 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid (CID 89303326) is 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid.
What is the SMILES notation for 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid?
The canonical SMILES for 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid is CCOC(=O)CCc1ccccc1.O=C(O)CCc1ccccc1.Oc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid?
The InChIKey is FHSURBCAYJMDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C9H10O2.C7H4ClF3O/c1-2-13-11(12)9-8-10-6-4-3-5-7-10;10-9(11)7-6-8-4-2-1-3-5-8;8-5-1-4(7(9,10)11)2-6(12)3-5/h3-7H,2,8-9H2,1H3;1-5H,6-7H2,(H,10,11);1-3,12H.
What are the key properties of 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid?
3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid has a molecular weight of 524.96 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(trifluoromethyl)phenol;ethyl 3-phenylpropanoate;3-phenylpropanoic acid is sourced from PubChem (CID 89303326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).