2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid

C19H15Br2NO4 — CID 91445398

IUPAC2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
InChIInChI=1S/C19H15Br2NO4/c20-15-8-13(18(25)17(21)19(15)26)9-22(10-16(23)24)14-6-5-11-3-1-2-4-12(11)7-14/h1-8,25-26H,9-10H2,(H,23,24)
InChIKeyUUBIJHZVBFLCJB-UHFFFAOYSA-N
MW481.14 g/mol
LogP4.87
Rot. Bonds5

About 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid

2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid (PubChem CID 91445398) has the molecular formula C19H15Br2NO4 and a molecular weight of 481.14 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid
PubChem CID91445398
Molecular FormulaC19H15Br2NO4
Molecular Weight481.14 g/mol
Exact Mass478.94
IUPAC Name2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid
SMILESO=C(O)CN(Cc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1
InChIInChI=1S/C19H15Br2NO4/c20-15-8-13(18(25)17(21)19(15)26)9-22(10-16(23)24)14-6-5-11-3-1-2-4-12(11)7-14/h1-8,25-26H,9-10H2,(H,23,24)
InChIKeyUUBIJHZVBFLCJB-UHFFFAOYSA-N
XLogP4.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.14
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid?
The IUPAC name of 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid (CID 91445398) is 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid is O=C(O)CN(Cc1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid?
The InChIKey is UUBIJHZVBFLCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2NO4/c20-15-8-13(18(25)17(21)19(15)26)9-22(10-16(23)24)14-6-5-11-3-1-2-4-12(11)7-14/h1-8,25-26H,9-10H2,(H,23,24).
What are the key properties of 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid?
2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid has a molecular weight of 481.14 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl-naphthalen-2-ylamino]acetic acid is sourced from PubChem (CID 91445398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).