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

C24H26Cl3NO4 — CID 90384379

IUPAC5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1c(O)c(C(=O)O)cc(Cl)c1NCc1cc(Cl)cc(Cl)c1O)C2
InChIInChI=1S/C24H26Cl3NO4/c1-23(2)12-4-5-24(23,3)15(7-12)18-19(16(26)9-14(21(18)30)22(31)32)28-10-11-6-13(25)8-17(27)20(11)29/h6,8-9,12,15,28-30H,4-5,7,10H2,1-3H3,(H,31,32)
InChIKeyONDUIIIZCNSKQP-UHFFFAOYSA-N
MW498.83 g/mol
LogP7.30
Rot. Bonds5

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

5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384379) has the molecular formula C24H26Cl3NO4 and a molecular weight of 498.83 g/mol. Its IUPAC name is 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384379
Molecular FormulaC24H26Cl3NO4
Molecular Weight498.83 g/mol
Exact Mass497.09
IUPAC Name5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1c(O)c(C(=O)O)cc(Cl)c1NCc1cc(Cl)cc(Cl)c1O)C2
InChIInChI=1S/C24H26Cl3NO4/c1-23(2)12-4-5-24(23,3)15(7-12)18-19(16(26)9-14(21(18)30)22(31)32)28-10-11-6-13(25)8-17(27)20(11)29/h6,8-9,12,15,28-30H,4-5,7,10H2,1-3H3,(H,31,32)
InChIKeyONDUIIIZCNSKQP-UHFFFAOYSA-N
XLogP7.30
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.83
LogP ≤ 57.30
H-Bond Donors ≤ 54
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 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384379) is 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.
What is the SMILES notation for 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is CC1(C)C2CCC1(C)C(c1c(O)c(C(=O)O)cc(Cl)c1NCc1cc(Cl)cc(Cl)c1O)C2.
What is the InChIKey of 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is ONDUIIIZCNSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3NO4/c1-23(2)12-4-5-24(23,3)15(7-12)18-19(16(26)9-14(21(18)30)22(31)32)28-10-11-6-13(25)8-17(27)20(11)29/h6,8-9,12,15,28-30H,4-5,7,10H2,1-3H3,(H,31,32).
What are the key properties of 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 498.83 g/mol, XLogP of 7.30, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).