(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate

C25H28Cl3NO4 — CID 90384708

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
SMILESCOc1cc(NCc2cc(Cl)cc(Cl)c2O)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H28Cl3NO4/c1-24(2)14-5-6-25(24,3)21(8-14)33-23(31)16-10-17(27)19(11-20(16)32-4)29-12-13-7-15(26)9-18(28)22(13)30/h7,9-11,14,21,29-30H,5-6,8,12H2,1-4H3
InChIKeyCACFXPQGTKOFDA-UHFFFAOYSA-N
MW512.86 g/mol
LogP7.34
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate (PubChem CID 90384708) has the molecular formula C25H28Cl3NO4 and a molecular weight of 512.86 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
PubChem CID90384708
Molecular FormulaC25H28Cl3NO4
Molecular Weight512.86 g/mol
Exact Mass511.11
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
SMILESCOc1cc(NCc2cc(Cl)cc(Cl)c2O)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C25H28Cl3NO4/c1-24(2)14-5-6-25(24,3)21(8-14)33-23(31)16-10-17(27)19(11-20(16)32-4)29-12-13-7-15(26)9-18(28)22(13)30/h7,9-11,14,21,29-30H,5-6,8,12H2,1-4H3
InChIKeyCACFXPQGTKOFDA-UHFFFAOYSA-N
XLogP7.34
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 57.34
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) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate (CID 90384708) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate is COc1cc(NCc2cc(Cl)cc(Cl)c2O)c(Cl)cc1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
The InChIKey is CACFXPQGTKOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl3NO4/c1-24(2)14-5-6-25(24,3)21(8-14)33-23(31)16-10-17(27)19(11-20(16)32-4)29-12-13-7-15(26)9-18(28)22(13)30/h7,9-11,14,21,29-30H,5-6,8,12H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate has a molecular weight of 512.86 g/mol, XLogP of 7.34, 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) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate is sourced from PubChem (CID 90384708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).