3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

C28H20BrNO6 — CID 91482302

IUPAC3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(Br)c2ccccc2)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H20BrNO6/c29-26(15-5-2-1-3-6-15)27(33)30-21-8-4-7-20(28(34)35)25(21)24-18-11-9-16(31)13-22(18)36-23-14-17(32)10-12-19(23)24/h1-14,24,26,31-32H,(H,30,33)(H,34,35)
InChIKeyBDJGNJIMROVSBV-UHFFFAOYSA-N
MW546.37 g/mol
LogP6.16
Rot. Bonds5

About 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (PubChem CID 91482302) has the molecular formula C28H20BrNO6 and a molecular weight of 546.37 g/mol. Its IUPAC name is 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
PubChem CID91482302
Molecular FormulaC28H20BrNO6
Molecular Weight546.37 g/mol
Exact Mass545.05
IUPAC Name3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C(Br)c2ccccc2)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C28H20BrNO6/c29-26(15-5-2-1-3-6-15)27(33)30-21-8-4-7-20(28(34)35)25(21)24-18-11-9-16(31)13-22(18)36-23-14-17(32)10-12-19(23)24/h1-14,24,26,31-32H,(H,30,33)(H,34,35)
InChIKeyBDJGNJIMROVSBV-UHFFFAOYSA-N
XLogP6.16
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.37
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-2-amino-2-phenylacetyl]amino]benzoic acid
CID 61157364
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
2-bromo-N-[2-[[2-[(2-bromo-2-phenylacetyl)amino]phenyl]ditellanyl]phenyl]-2-phenylacetamide
CID 139235992
2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
CID 90993350
9-amino-9H-xanthen-3-ol
CID 10443193
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056
2-[2-(3,5-dihydroxyphenyl)propanoylamino]benzoic acid
CID 175832726
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
2-[1-amino-2-(5,6-dichlorotriazin-4-yl)-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
CID 137191407
5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyl-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 90751476
2-[[2-amino-2-(4-methylphenyl)acetyl]amino]benzoic acid
CID 106312235
3-[(2-bromo-2-fluoroacetyl)amino]-2-(3,6-dihydroxy-4aH-xanthen-9-yl)benzoic acid
CID 89277975

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The IUPAC name of 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (CID 91482302) is 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is O=C(O)c1cccc(NC(=O)C(Br)c2ccccc2)c1C1c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The InChIKey is BDJGNJIMROVSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrNO6/c29-26(15-5-2-1-3-6-15)27(33)30-21-8-4-7-20(28(34)35)25(21)24-18-11-9-16(31)13-22(18)36-23-14-17(32)10-12-19(23)24/h1-14,24,26,31-32H,(H,30,33)(H,34,35).
What are the key properties of 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid has a molecular weight of 546.37 g/mol, XLogP of 6.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-2-phenylacetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 91482302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).