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

C24H28ClNO4 — CID 90384577

IUPAC5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1cc(NCc3cc(Cl)ccc3O)cc(C(=O)O)c1O)C2
InChIInChI=1S/C24H28ClNO4/c1-23(2)14-6-7-24(23,3)19(9-14)17-10-16(11-18(21(17)28)22(29)30)26-12-13-8-15(25)4-5-20(13)27/h4-5,8,10-11,14,19,26-28H,6-7,9,12H2,1-3H3,(H,29,30)
InChIKeySQMYHMLRTMTBNQ-UHFFFAOYSA-N
MW429.94 g/mol
LogP5.99
Rot. Bonds5

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

5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384577) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384577
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Name5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1cc(NCc3cc(Cl)ccc3O)cc(C(=O)O)c1O)C2
InChIInChI=1S/C24H28ClNO4/c1-23(2)14-6-7-24(23,3)19(9-14)17-10-16(11-18(21(17)28)22(29)30)26-12-13-8-15(25)4-5-20(13)27/h4-5,8,10-11,14,19,26-28H,6-7,9,12H2,1-3H3,(H,29,30)
InChIKeySQMYHMLRTMTBNQ-UHFFFAOYSA-N
XLogP5.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384577) is 5-[(5-chloro-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-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is CC1(C)C2CCC1(C)C(c1cc(NCc3cc(Cl)ccc3O)cc(C(=O)O)c1O)C2.
What is the InChIKey of 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is SQMYHMLRTMTBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-23(2)14-6-7-24(23,3)19(9-14)17-10-16(11-18(21(17)28)22(29)30)26-12-13-8-15(25)4-5-20(13)27/h4-5,8,10-11,14,19,26-28H,6-7,9,12H2,1-3H3,(H,29,30).
What are the key properties of 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 429.94 g/mol, XLogP of 5.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).