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

C39H37Cl4F2N3O9 — CID 87884365

IUPAC2-[[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
SMILESCC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1.CC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C20H19Cl2FN2O5.C19H18Cl2FNO4/c1-10(2)19(28)25-14-4-11(3-13(23)7-14)9-30-18-15(21)5-12(6-16(18)22)20(29)24-8-17(26)27;1-10(2)19(26)23-14-4-12(3-13(22)8-14)9-27-18-15(20)5-11(6-16(18)21)7-17(24)25/h3-7,10H,8-9H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);3-6,8,10H,7,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBNVJQDINARMBKV-UHFFFAOYSA-N
MW871.54 g/mol
LogP9.05
Rot. Bonds15

About 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

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 (PubChem CID 87884365) has the molecular formula C39H37Cl4F2N3O9 and a molecular weight of 871.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID87884365
Molecular FormulaC39H37Cl4F2N3O9
Molecular Weight871.54 g/mol
Exact Mass869.13
IUPAC Name2-[[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
SMILESCC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1.CC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1
InChIInChI=1S/C20H19Cl2FN2O5.C19H18Cl2FNO4/c1-10(2)19(28)25-14-4-11(3-13(23)7-14)9-30-18-15(21)5-12(6-16(18)22)20(29)24-8-17(26)27;1-10(2)19(26)23-14-4-12(3-13(22)8-14)9-27-18-15(20)5-11(6-16(18)21)7-17(24)25/h3-7,10H,8-9H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);3-6,8,10H,7,9H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyBNVJQDINARMBKV-UHFFFAOYSA-N
XLogP9.05
TPSA180.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.54
LogP ≤ 59.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-dichloro-4-[[3-(ethylsulfonylamino)-5-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 87884372
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-[[3-chloro-5-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246199
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
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-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]phenyl]acetic acid;2-[[3,5-dichloro-4-[[3-(ethylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 160735559
2-[[3,5-dichloro-4-[[3-(methylamino)-5-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246007
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
3-[3,5-dichloro-4-[[3-chloro-5-(2-methylpropanoylamino)phenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87781616
2-[(3,5-dichloro-4-methoxybenzoyl)amino]acetic acid
CID 43354480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)c1.CC(C)C(=O)Nc1cc(F)cc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1.
What is the InChIKey of 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?
The InChIKey is BNVJQDINARMBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2FN2O5.C19H18Cl2FNO4/c1-10(2)19(28)25-14-4-11(3-13(23)7-14)9-30-18-15(21)5-12(6-16(18)22)20(29)24-8-17(26)27;1-10(2)19(26)23-14-4-12(3-13(22)8-14)9-27-18-15(20)5-11(6-16(18)21)7-17(24)25/h3-7,10H,8-9H2,1-2H3,(H,24,29)(H,25,28)(H,26,27);3-6,8,10H,7,9H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 871.54 g/mol, XLogP of 9.05, 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-[[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 is sourced from PubChem (CID 87884365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).