5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid

C17H13Cl2FO3 — CID 90021192

IUPAC5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C17H13Cl2FO3/c18-11-4-12(19)6-13(5-11)23-8-10-3-16(20)15(17(21)22)7-14(10)9-1-2-9/h3-7,9H,1-2,8H2,(H,21,22)
InChIKeyPPRGHSCWDOWOQG-UHFFFAOYSA-N
MW355.19 g/mol
LogP5.29
Rot. Bonds5

About 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid

5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid (PubChem CID 90021192) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
PubChem CID90021192
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C17H13Cl2FO3/c18-11-4-12(19)6-13(5-11)23-8-10-3-16(20)15(17(21)22)7-14(10)9-1-2-9/h3-7,9H,1-2,8H2,(H,21,22)
InChIKeyPPRGHSCWDOWOQG-UHFFFAOYSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid (CID 90021192) is 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(COc2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid?
The InChIKey is PPRGHSCWDOWOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c18-11-4-12(19)6-13(5-11)23-8-10-3-16(20)15(17(21)22)7-14(10)9-1-2-9/h3-7,9H,1-2,8H2,(H,21,22).
What are the key properties of 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid has a molecular weight of 355.19 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 90021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).