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

C20H19Cl2FN2O5 — CID 69317451

IUPAC2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C20H19Cl2FN2O5/c1-3-16(26)25-15-5-10(2)4-12(18(15)23)9-30-19-13(21)6-11(7-14(19)22)20(29)24-8-17(27)28/h4-7H,3,8-9H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeySCRYDHOMAUUUKS-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.18
Rot. Bonds8

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

2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69317451) has the molecular formula C20H19Cl2FN2O5 and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69317451
Molecular FormulaC20H19Cl2FN2O5
Molecular Weight457.29 g/mol
Exact Mass456.07
IUPAC Name2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F
InChIInChI=1S/C20H19Cl2FN2O5/c1-3-16(26)25-15-5-10(2)4-12(18(15)23)9-30-19-13(21)6-11(7-14(19)22)20(29)24-8-17(27)28/h4-7H,3,8-9H2,1-2H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeySCRYDHOMAUUUKS-UHFFFAOYSA-N
XLogP4.18
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
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
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883377
2-[[3,5-dichloro-4-[[2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246276
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 91091914
2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid
CID 87883491
2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
CID 69246838
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid (CID 69317451) is 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid is CCC(=O)Nc1cc(C)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1F.
What is the InChIKey of 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is SCRYDHOMAUUUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O5/c1-3-16(26)25-15-5-10(2)4-12(18(15)23)9-30-19-13(21)6-11(7-14(19)22)20(29)24-8-17(27)28/h4-7H,3,8-9H2,1-2H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 457.29 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69317451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).