(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate

C25H27Cl2NO6 — CID 66546400

IUPAC(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC12CCC(CC1O)C2(C)C
InChIInChI=1S/C25H27Cl2NO6/c1-13(29)33-20-5-4-17(28-12-14-8-16(26)10-19(27)22(14)31)11-18(20)23(32)34-25-7-6-15(9-21(25)30)24(25,2)3/h4-5,8,10-11,15,21,28,30-31H,6-7,9,12H2,1-3H3
InChIKeyCWVGAXOWSLUSKK-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.33
Rot. Bonds6

About (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate

(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 66546400) has the molecular formula C25H27Cl2NO6 and a molecular weight of 508.40 g/mol. Its IUPAC name is (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
PubChem CID66546400
Molecular FormulaC25H27Cl2NO6
Molecular Weight508.40 g/mol
Exact Mass507.12
IUPAC Name(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC12CCC(CC1O)C2(C)C
InChIInChI=1S/C25H27Cl2NO6/c1-13(29)33-20-5-4-17(28-12-14-8-16(26)10-19(27)22(14)31)11-18(20)23(32)34-25-7-6-15(9-21(25)30)24(25,2)3/h4-5,8,10-11,15,21,28,30-31H,6-7,9,12H2,1-3H3
InChIKeyCWVGAXOWSLUSKK-UHFFFAOYSA-N
XLogP5.33
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate (CID 66546400) is (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate is CC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC12CCC(CC1O)C2(C)C.
What is the InChIKey of (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is CWVGAXOWSLUSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2NO6/c1-13(29)33-20-5-4-17(28-12-14-8-16(26)10-19(27)22(14)31)11-18(20)23(32)34-25-7-6-15(9-21(25)30)24(25,2)3/h4-5,8,10-11,15,21,28,30-31H,6-7,9,12H2,1-3H3.
What are the key properties of (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 508.40 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 66546400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).