3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid

C41H43Br4Cl3N2O6 — CID 162000619

IUPAC3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C21H24Br2ClNO3.C20H19Br2Cl2NO3/c1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27)
InChIKeyYSDUDDGCVBQZOY-UHFFFAOYSA-N
MW1085.78 g/mol
LogP14.00
Rot. Bonds17

About 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 162000619) has the molecular formula C41H43Br4Cl3N2O6 and a molecular weight of 1085.78 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
PubChem CID162000619
Molecular FormulaC41H43Br4Cl3N2O6
Molecular Weight1085.78 g/mol
Exact Mass1079.89
IUPAC Name3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1
InChIInChI=1S/C21H24Br2ClNO3.C20H19Br2Cl2NO3/c1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27)
InChIKeyYSDUDDGCVBQZOY-UHFFFAOYSA-N
XLogP14.00
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.78
LogP ≤ 514.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid (CID 162000619) is 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid is CC(C)C(C)Nc1cc(Cl)cc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.O=C(O)CCc1cc(Br)c(OCc2cc(Cl)cc(NC3CCC3)c2Cl)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is YSDUDDGCVBQZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Br2ClNO3.C20H19Br2Cl2NO3/c1-12(2)13(3)25-17-7-15(6-16(24)10-17)11-28-21-18(22)8-14(9-19(21)23)4-5-20(26)27;21-15-6-11(4-5-18(26)27)7-16(22)20(15)28-10-12-8-13(23)9-17(19(12)24)25-14-2-1-3-14/h6-10,12-13,25H,4-5,11H2,1-3H3,(H,26,27);6-9,14,25H,1-5,10H2,(H,26,27).
What are the key properties of 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 1085.78 g/mol, XLogP of 14.00, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[3-chloro-5-(3-methylbutan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162000619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).