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

C26H30BrNO5 — CID 90384495

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(Br)ccc2O)ccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H30BrNO5/c1-15(29)32-22-13-19(28-14-16-11-18(27)5-8-21(16)30)6-7-20(22)24(31)33-23-12-17-9-10-26(23,4)25(17,2)3/h5-8,11,13,17,23,28,30H,9-10,12,14H2,1-4H3
InChIKeyVOQBKQRLYBMMJY-UHFFFAOYSA-N
MW516.43 g/mol
LogP6.06
Rot. Bonds6

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 90384495) has the molecular formula C26H30BrNO5 and a molecular weight of 516.43 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
PubChem CID90384495
Molecular FormulaC26H30BrNO5
Molecular Weight516.43 g/mol
Exact Mass515.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1cc(NCc2cc(Br)ccc2O)ccc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H30BrNO5/c1-15(29)32-22-13-19(28-14-16-11-18(27)5-8-21(16)30)6-7-20(22)24(31)33-23-12-17-9-10-26(23,4)25(17,2)3/h5-8,11,13,17,23,28,30H,9-10,12,14H2,1-4H3
InChIKeyVOQBKQRLYBMMJY-UHFFFAOYSA-N
XLogP6.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384791
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
CID 90384504
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate
CID 90384320
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dibromobenzoate
CID 114374059
2-acetyloxy-5-[(5-bromo-2-hydroxyphenyl)methylamino]benzoic acid
CID 141230693
4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
CID 90384792
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
CID 90384429
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
CID 159881937
[(1R,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-hydroxy-3-methoxybenzoate
CID 16760109
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384708
(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
CID 66546400

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate (CID 90384495) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate is CC(=O)Oc1cc(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) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is VOQBKQRLYBMMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO5/c1-15(29)32-22-13-19(28-14-16-11-18(27)5-8-21(16)30)6-7-20(22)24(31)33-23-12-17-9-10-26(23,4)25(17,2)3/h5-8,11,13,17,23,28,30H,9-10,12,14H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 516.43 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 90384495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).