(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate

C25H30BrNO4 — CID 90384791

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
SMILESCOc1cc(NCc2cc(Br)ccc2O)ccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H30BrNO4/c1-24(2)16-9-10-25(24,3)22(12-16)31-23(29)19-7-6-18(13-21(19)30-4)27-14-15-11-17(26)5-8-20(15)28/h5-8,11,13,16,22,27-28H,9-10,12,14H2,1-4H3
InChIKeyCBGFKEPLCDUBOU-UHFFFAOYSA-N
MW488.42 g/mol
LogP6.15
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate (PubChem CID 90384791) has the molecular formula C25H30BrNO4 and a molecular weight of 488.42 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
PubChem CID90384791
Molecular FormulaC25H30BrNO4
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
SMILESCOc1cc(NCc2cc(Br)ccc2O)ccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H30BrNO4/c1-24(2)16-9-10-25(24,3)22(12-16)31-23(29)19-7-6-18(13-21(19)30-4)27-14-15-11-17(26)5-8-20(15)28/h5-8,11,13,16,22,27-28H,9-10,12,14H2,1-4H3
InChIKeyCBGFKEPLCDUBOU-UHFFFAOYSA-N
XLogP6.15
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate (CID 90384791) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate is COc1cc(NCc2cc(Br)ccc2O)ccc1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The InChIKey is CBGFKEPLCDUBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrNO4/c1-24(2)16-9-10-25(24,3)22(12-16)31-23(29)19-7-6-18(13-21(19)30-4)27-14-15-11-17(26)5-8-20(15)28/h5-8,11,13,16,22,27-28H,9-10,12,14H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate has a molecular weight of 488.42 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate is sourced from PubChem (CID 90384791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).