3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid

C21H23Cl2NO3 — CID 69247001

IUPAC3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)cc(NCC2CC2)c1
InChIInChI=1S/C21H23Cl2NO3/c1-13-6-16(8-17(7-13)24-11-14-2-3-14)12-27-21-18(22)9-15(10-19(21)23)4-5-20(25)26/h6-10,14,24H,2-5,11-12H2,1H3,(H,25,26)
InChIKeyJYVZFODXQIUYKP-UHFFFAOYSA-N
MW408.33 g/mol
LogP5.72
Rot. Bonds9

About 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid

3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid (PubChem CID 69247001) has the molecular formula C21H23Cl2NO3 and a molecular weight of 408.33 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
PubChem CID69247001
Molecular FormulaC21H23Cl2NO3
Molecular Weight408.33 g/mol
Exact Mass407.11
IUPAC Name3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
SMILESCc1cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)cc(NCC2CC2)c1
InChIInChI=1S/C21H23Cl2NO3/c1-13-6-16(8-17(7-13)24-11-14-2-3-14)12-27-21-18(22)9-15(10-19(21)23)4-5-20(25)26/h6-10,14,24H,2-5,11-12H2,1H3,(H,25,26)
InChIKeyJYVZFODXQIUYKP-UHFFFAOYSA-N
XLogP5.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.33
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic 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 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid (CID 69247001) is 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid is Cc1cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)cc(NCC2CC2)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
The InChIKey is JYVZFODXQIUYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO3/c1-13-6-16(8-17(7-13)24-11-14-2-3-14)12-27-21-18(22)9-15(10-19(21)23)4-5-20(25)26/h6-10,14,24H,2-5,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid has a molecular weight of 408.33 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69247001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).