3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid

C20H20Cl2FNO4 — CID 69313678

IUPAC3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C20H20Cl2FNO4/c1-3-17(25)24-16-7-11(2)6-13(19(16)23)10-28-20-14(21)8-12(9-15(20)22)4-5-18(26)27/h6-9H,3-5,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyKNCZVMINPREUAZ-UHFFFAOYSA-N
MW428.29 g/mol
LogP5.39
Rot. Bonds8

About 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69313678) has the molecular formula C20H20Cl2FNO4 and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69313678
Molecular FormulaC20H20Cl2FNO4
Molecular Weight428.29 g/mol
Exact Mass427.08
IUPAC Name3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C20H20Cl2FNO4/c1-3-17(25)24-16-7-11(2)6-13(19(16)23)10-28-20-14(21)8-12(9-15(20)22)4-5-18(26)27/h6-9H,3-5,10H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyKNCZVMINPREUAZ-UHFFFAOYSA-N
XLogP5.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]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

Related Compounds

2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451
2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317574
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884463
2-[[3,5-dibromo-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183309
2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317655
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893
3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69247001
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
3-(3-chloro-2-fluoro-5-methylphenyl)propanoic acid
CID 84682257

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid (CID 69313678) is 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid is CCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1F.
What is the InChIKey of 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KNCZVMINPREUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2FNO4/c1-3-17(25)24-16-7-11(2)6-13(19(16)23)10-28-20-14(21)8-12(9-15(20)22)4-5-18(26)27/h6-9H,3-5,10H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 428.29 g/mol, XLogP of 5.39, 8 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-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69313678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).