3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid

C42H50Br4N2O10 — CID 157422090

IUPAC3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
SMILESCCC(=O)O.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OC.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OCC
InChIInChI=1S/C20H23Br2NO4.C19H21Br2NO4.C3H6O2/c1-3-23-17-7-5-6-14(19(17)26-4-2)12-27-20-15(21)10-13(11-16(20)22)8-9-18(24)25;1-3-22-16-6-4-5-13(18(16)25-2)11-26-19-14(20)9-12(10-15(19)21)7-8-17(23)24;1-2-3(4)5/h5-7,10-11,23H,3-4,8-9,12H2,1-2H3,(H,24,25);4-6,9-10,22H,3,7-8,11H2,1-2H3,(H,23,24);2H2,1H3,(H,4,5)
InChIKeyBPNJNRRELHWGAK-UHFFFAOYSA-N
MW1062.48 g/mol
LogP11.37
Rot. Bonds20

About 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid

3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid (PubChem CID 157422090) has the molecular formula C42H50Br4N2O10 and a molecular weight of 1062.48 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
PubChem CID157422090
Molecular FormulaC42H50Br4N2O10
Molecular Weight1062.48 g/mol
Exact Mass1058.02
IUPAC Name3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
SMILESCCC(=O)O.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OC.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OCC
InChIInChI=1S/C20H23Br2NO4.C19H21Br2NO4.C3H6O2/c1-3-23-17-7-5-6-14(19(17)26-4-2)12-27-20-15(21)10-13(11-16(20)22)8-9-18(24)25;1-3-22-16-6-4-5-13(18(16)25-2)11-26-19-14(20)9-12(10-15(19)21)7-8-17(23)24;1-2-3(4)5/h5-7,10-11,23H,3-4,8-9,12H2,1-2H3,(H,24,25);4-6,9-10,22H,3,7-8,11H2,1-2H3,(H,23,24);2H2,1H3,(H,4,5)
InChIKeyBPNJNRRELHWGAK-UHFFFAOYSA-N
XLogP11.37
TPSA172.88 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.48
LogP ≤ 511.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid with MolForge

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Related Compounds

3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
CID 87883418
3-(3-bromo-4,5-diethoxyphenyl)propanoic acid
CID 20987137
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-propoxyphenyl)methoxy]phenyl]propanoic acid
CID 10299000
3-[3,5-dibromo-4-[[2-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]propanoic acid
CID 69231309
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid (CID 157422090) is 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid is CCC(=O)O.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OC.CCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1OCC.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid?
The InChIKey is BPNJNRRELHWGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2NO4.C19H21Br2NO4.C3H6O2/c1-3-23-17-7-5-6-14(19(17)26-4-2)12-27-20-15(21)10-13(11-16(20)22)8-9-18(24)25;1-3-22-16-6-4-5-13(18(16)25-2)11-26-19-14(20)9-12(10-15(19)21)7-8-17(23)24;1-2-3(4)5/h5-7,10-11,23H,3-4,8-9,12H2,1-2H3,(H,24,25);4-6,9-10,22H,3,7-8,11H2,1-2H3,(H,23,24);2H2,1H3,(H,4,5).
What are the key properties of 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid?
3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid has a molecular weight of 1062.48 g/mol, XLogP of 11.37, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid is sourced from PubChem (CID 157422090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).