3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

C20H19Cl3FNO4 — CID 87781616

IUPAC3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)C(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)c1
InChIInChI=1S/C20H19Cl3FNO4/c1-10(2)19(26)25-14-4-12(3-13(21)8-14)9-29-18-15(22)5-11(6-16(18)23)7-17(24)20(27)28/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUAZXDDWFAHFCEW-UHFFFAOYSA-N
MW462.73 g/mol
LogP5.79
Rot. Bonds8

About 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (PubChem CID 87781616) has the molecular formula C20H19Cl3FNO4 and a molecular weight of 462.73 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
PubChem CID87781616
Molecular FormulaC20H19Cl3FNO4
Molecular Weight462.73 g/mol
Exact Mass461.04
IUPAC Name3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
SMILESCC(C)C(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)c1
InChIInChI=1S/C20H19Cl3FNO4/c1-10(2)19(26)25-14-4-12(3-13(21)8-14)9-29-18-15(22)5-11(6-16(18)23)7-17(24)20(27)28/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUAZXDDWFAHFCEW-UHFFFAOYSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dichloro-4-[[3-(2-methylpropanoylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781270
3-[3,5-dichloro-4-[[3-(methanesulfonamido)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781849
2-[3,5-dichloro-4-[[3-chloro-5-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69242740
2-[[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[3-fluoro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884365
N-(3,5-dichlorophenyl)-2-methylpropanamide
CID 797394
3-[3,5-dibromo-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;3-[3,5-dichloro-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 173183167
3-[4-[(3-acetamido-2-chlorophenyl)methoxy]-3,5-dibromophenyl]-2-fluoropropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromophenyl]butanoic acid
CID 87884384
2-[[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[3-(ethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183154
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87749168
2-[[3,5-dichloro-4-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
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-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid (CID 87781616) is 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is CC(C)C(=O)Nc1cc(Cl)cc(COc2c(Cl)cc(CC(F)C(=O)O)cc2Cl)c1.
What is the InChIKey of 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is UAZXDDWFAHFCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3FNO4/c1-10(2)19(26)25-14-4-12(3-13(21)8-14)9-29-18-15(22)5-11(6-16(18)23)7-17(24)20(27)28/h3-6,8,10,17H,7,9H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 462.73 g/mol, XLogP of 5.79, 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-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 87781616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).