2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid

C19H21Br2NO3 — CID 69246046

IUPAC2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(NC(C)C)c1
InChIInChI=1S/C19H21Br2NO3/c1-11(2)22-15-5-12(3)4-14(6-15)10-25-19-16(20)7-13(8-17(19)21)9-18(23)24/h4-8,11,22H,9-10H2,1-3H3,(H,23,24)
InChIKeyCJERJSIHQBBNPU-UHFFFAOYSA-N
MW471.19 g/mol
LogP5.55
Rot. Bonds7

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

2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69246046) has the molecular formula C19H21Br2NO3 and a molecular weight of 471.19 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69246046
Molecular FormulaC19H21Br2NO3
Molecular Weight471.19 g/mol
Exact Mass468.99
IUPAC Name2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(NC(C)C)c1
InChIInChI=1S/C19H21Br2NO3/c1-11(2)22-15-5-12(3)4-14(6-15)10-25-19-16(20)7-13(8-17(19)21)9-18(23)24/h4-8,11,22H,9-10H2,1-3H3,(H,23,24)
InChIKeyCJERJSIHQBBNPU-UHFFFAOYSA-N
XLogP5.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.19
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69252955
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
[2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[3-(propan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoate
CID 87883431
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
2-[3,5-dichloro-4-[[3-(cyclopropylmethylamino)-5-methylphenyl]methoxy]phenyl]acetic acid
CID 90940339
2-[3,5-dibromo-4-[[3-(cyclobutylamino)phenyl]methoxy]phenyl]acetic acid
CID 69244093
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 91504508
2-[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-5-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883313
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid (CID 69246046) is 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is Cc1cc(COc2c(Br)cc(CC(=O)O)cc2Br)cc(NC(C)C)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is CJERJSIHQBBNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO3/c1-11(2)22-15-5-12(3)4-14(6-15)10-25-19-16(20)7-13(8-17(19)21)9-18(23)24/h4-8,11,22H,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 471.19 g/mol, XLogP of 5.55, 7 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-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69246046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).