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

C37H33Br2Cl2F6N3O7 — CID 160735559

IUPAC2-[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
SMILESCCNc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CCNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17Cl2F3N2O4.C18H16Br2F3NO3/c1-2-25-13-4-10(3-12(7-13)19(22,23)24)9-30-17-14(20)5-11(6-15(17)21)18(29)26-8-16(27)28;1-2-24-13-4-11(3-12(8-13)18(21,22)23)9-27-17-14(19)5-10(6-15(17)20)7-16(25)26/h3-7,25H,2,8-9H2,1H3,(H,26,29)(H,27,28);3-6,8,24H,2,7,9H2,1H3,(H,25,26)
InChIKeyRUXALGIJOKWZBM-UHFFFAOYSA-N
MW976.39 g/mol
LogP10.71
Rot. Bonds15

About 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

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 (PubChem CID 160735559) has the molecular formula C37H33Br2Cl2F6N3O7 and a molecular weight of 976.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160735559
Molecular FormulaC37H33Br2Cl2F6N3O7
Molecular Weight976.39 g/mol
Exact Mass973.00
IUPAC Name2-[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
SMILESCCNc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CCNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C19H17Cl2F3N2O4.C18H16Br2F3NO3/c1-2-25-13-4-10(3-12(7-13)19(22,23)24)9-30-17-14(20)5-11(6-15(17)21)18(29)26-8-16(27)28;1-2-24-13-4-11(3-12(8-13)18(21,22)23)9-27-17-14(19)5-10(6-15(17)20)7-16(25)26/h3-7,25H,2,8-9H2,1H3,(H,26,29)(H,27,28);3-6,8,24H,2,7,9H2,1H3,(H,25,26)
InChIKeyRUXALGIJOKWZBM-UHFFFAOYSA-N
XLogP10.71
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.39
LogP ≤ 510.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(C(F)(F)F)c1.CCNc1cc(COc2c(Cl)cc(C(=O)NCC(=O)O)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is RUXALGIJOKWZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O4.C18H16Br2F3NO3/c1-2-25-13-4-10(3-12(7-13)19(22,23)24)9-30-17-14(20)5-11(6-15(17)21)18(29)26-8-16(27)28;1-2-24-13-4-11(3-12(8-13)18(21,22)23)9-27-17-14(19)5-10(6-15(17)20)7-16(25)26/h3-7,25H,2,8-9H2,1H3,(H,26,29)(H,27,28);3-6,8,24H,2,7,9H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 976.39 g/mol, XLogP of 10.71, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160735559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).