3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

C19H20Cl3NO3 — CID 69244023

IUPAC3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Nc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C19H20Cl3NO3/c1-11(2)23-16-5-3-4-13(18(16)22)10-26-19-14(20)8-12(9-15(19)21)6-7-17(24)25/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25)
InChIKeyWUXWQCIUMVUESF-UHFFFAOYSA-N
MW416.73 g/mol
LogP6.06
Rot. Bonds8

About 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 69244023) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID69244023
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)Nc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1Cl
InChIInChI=1S/C19H20Cl3NO3/c1-11(2)23-16-5-3-4-13(18(16)22)10-26-19-14(20)8-12(9-15(19)21)6-7-17(24)25/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25)
InChIKeyWUXWQCIUMVUESF-UHFFFAOYSA-N
XLogP6.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-[[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-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[2-chloro-3-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 173183173
2-[[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 159931636
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
CID 87883418
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
3-[3-[(2-chlorophenyl)methoxy]phenyl]propanoic acid
CID 83952241
3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
CID 157422090
3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 158426191
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid (CID 69244023) is 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)Nc1cccc(COc2c(Cl)cc(CCC(=O)O)cc2Cl)c1Cl.
What is the InChIKey of 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is WUXWQCIUMVUESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c1-11(2)23-16-5-3-4-13(18(16)22)10-26-19-14(20)8-12(9-15(19)21)6-7-17(24)25/h3-5,8-9,11,23H,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 416.73 g/mol, XLogP of 6.06, 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-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69244023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).