2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid

C19H19Br2NO3 — CID 91504508

IUPAC2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cccc(NCC3CC3)c2)c(Br)c1
InChIInChI=1S/C19H19Br2NO3/c20-16-7-14(9-18(23)24)8-17(21)19(16)25-11-13-2-1-3-15(6-13)22-10-12-4-5-12/h1-3,6-8,12,22H,4-5,9-11H2,(H,23,24)
InChIKeyWDMPNKRYLXYLKD-UHFFFAOYSA-N
MW469.17 g/mol
LogP5.24
Rot. Bonds8

About 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 91504508) has the molecular formula C19H19Br2NO3 and a molecular weight of 469.17 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID91504508
Molecular FormulaC19H19Br2NO3
Molecular Weight469.17 g/mol
Exact Mass466.97
IUPAC Name2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Br)c(OCc2cccc(NCC3CC3)c2)c(Br)c1
InChIInChI=1S/C19H19Br2NO3/c20-16-7-14(9-18(23)24)8-17(21)19(16)25-11-13-2-1-3-15(6-13)22-10-12-4-5-12/h1-3,6-8,12,22H,4-5,9-11H2,(H,23,24)
InChIKeyWDMPNKRYLXYLKD-UHFFFAOYSA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.17
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
CID 90940339
3-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]-2-fluoropropanoic acid
CID 87749168
3-[4-[(3-aminophenyl)methoxy]-3,5-dichlorophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(cyclohexylmethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(2-methylpropylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(methylamino)phenyl]methoxy]phenyl]propanoic acid
CID 173183141
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
2-[[3,5-dibromo-4-[[2-chloro-3-(cyclopropylmethylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69246538
3-[3,5-dibromo-4-[[3-[[(E)-but-2-enoyl]amino]phenyl]methoxy]phenyl]propanoic acid
CID 69014678
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-chloro-N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]aniline
CID 3974934
3-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69247001

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid (CID 91504508) is 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid is O=C(O)Cc1cc(Br)c(OCc2cccc(NCC3CC3)c2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is WDMPNKRYLXYLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Br2NO3/c20-16-7-14(9-18(23)24)8-17(21)19(16)25-11-13-2-1-3-15(6-13)22-10-12-4-5-12/h1-3,6-8,12,22H,4-5,9-11H2,(H,23,24).
What are the key properties of 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 469.17 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 91504508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).