4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

C25H30BrNO4 — CID 90384792

IUPAC4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(NCc2cc(Br)ccc2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H30BrNO4/c1-24(2)15-9-10-25(24,3)18(12-15)21-19(7-6-17(23(29)30)22(21)31-4)27-13-14-11-16(26)5-8-20(14)28/h5-8,11,15,18,27-28H,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyIHSYKHZTQNGSNT-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.40
Rot. Bonds6

About 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid

4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384792) has the molecular formula C25H30BrNO4 and a molecular weight of 488.42 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384792
Molecular FormulaC25H30BrNO4
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(NCc2cc(Br)ccc2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H30BrNO4/c1-24(2)15-9-10-25(24,3)18(12-15)21-19(7-6-17(23(29)30)22(21)31-4)27-13-14-11-16(26)5-8-20(14)28/h5-8,11,15,18,27-28H,9-10,12-13H2,1-4H3,(H,29,30)
InChIKeyIHSYKHZTQNGSNT-UHFFFAOYSA-N
XLogP6.40
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.40
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 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384792) is 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.
What is the SMILES notation for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is COc1c(C(=O)O)ccc(NCc2cc(Br)ccc2O)c1C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is IHSYKHZTQNGSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO4/c1-24(2)15-9-10-25(24,3)18(12-15)21-19(7-6-17(23(29)30)22(21)31-4)27-13-14-11-16(26)5-8-20(14)28/h5-8,11,15,18,27-28H,9-10,12-13H2,1-4H3,(H,29,30).
What are the key properties of 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 488.42 g/mol, XLogP of 6.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).