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

C41H41Cl4F2N3O9 — CID 87884463

IUPAC2-[[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
SMILESCc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1.Cc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1
InChIInChI=1S/C21H21Cl2FN2O5.C20H20Cl2FNO4/c1-10(2)20(29)26-16-5-11(3)4-13(18(16)24)9-31-19-14(22)6-12(7-15(19)23)21(30)25-8-17(27)28;1-10(2)20(27)24-16-5-11(3)4-13(18(16)23)9-28-19-14(21)6-12(7-15(19)22)8-17(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,30)(H,26,29)(H,27,28);4-7,10H,8-9H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPKFUPEYXQTWNLW-UHFFFAOYSA-N
MW899.60 g/mol
LogP9.67
Rot. Bonds15

About 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

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 (PubChem CID 87884463) has the molecular formula C41H41Cl4F2N3O9 and a molecular weight of 899.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID87884463
Molecular FormulaC41H41Cl4F2N3O9
Molecular Weight899.60 g/mol
Exact Mass897.16
IUPAC Name2-[[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
SMILESCc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1.Cc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1
InChIInChI=1S/C21H21Cl2FN2O5.C20H20Cl2FNO4/c1-10(2)20(29)26-16-5-11(3)4-13(18(16)24)9-31-19-14(22)6-12(7-15(19)23)21(30)25-8-17(27)28;1-10(2)20(27)24-16-5-11(3)4-13(18(16)23)9-28-19-14(21)6-12(7-15(19)22)8-17(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,30)(H,26,29)(H,27,28);4-7,10H,8-9H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPKFUPEYXQTWNLW-UHFFFAOYSA-N
XLogP9.67
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.60
LogP ≤ 59.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451
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
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-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
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-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
2-[[3,5-dichloro-4-[[2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246276
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
2-[[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 91091914
2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
CID 69246838
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1.Cc1cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c(F)c(NC(=O)C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is PKFUPEYXQTWNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O5.C20H20Cl2FNO4/c1-10(2)20(29)26-16-5-11(3)4-13(18(16)24)9-31-19-14(22)6-12(7-15(19)23)21(30)25-8-17(27)28;1-10(2)20(27)24-16-5-11(3)4-13(18(16)23)9-28-19-14(21)6-12(7-15(19)22)8-17(25)26/h4-7,10H,8-9H2,1-3H3,(H,25,30)(H,26,29)(H,27,28);4-7,10H,8-9H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 899.60 g/mol, XLogP of 9.67, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87884463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).