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

C24H27BrClNO4 — CID 90384443

IUPAC4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1c(NCc3cc(Br)cc(Cl)c3O)ccc(C(=O)O)c1O)C2
InChIInChI=1S/C24H27BrClNO4/c1-23(2)13-6-7-24(23,3)16(9-13)19-18(5-4-15(21(19)29)22(30)31)27-11-12-8-14(25)10-17(26)20(12)28/h4-5,8,10,13,16,27-29H,6-7,9,11H2,1-3H3,(H,30,31)
InChIKeyXKQQLCRZEJFIAP-UHFFFAOYSA-N
MW508.84 g/mol
LogP6.75
Rot. Bonds5

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

4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384443) has the molecular formula C24H27BrClNO4 and a molecular weight of 508.84 g/mol. Its IUPAC name is 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384443
Molecular FormulaC24H27BrClNO4
Molecular Weight508.84 g/mol
Exact Mass507.08
IUPAC Name4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC1(C)C2CCC1(C)C(c1c(NCc3cc(Br)cc(Cl)c3O)ccc(C(=O)O)c1O)C2
InChIInChI=1S/C24H27BrClNO4/c1-23(2)13-6-7-24(23,3)16(9-13)19-18(5-4-15(21(19)29)22(30)31)27-11-12-8-14(25)10-17(26)20(12)28/h4-5,8,10,13,16,27-29H,6-7,9,11H2,1-3H3,(H,30,31)
InChIKeyXKQQLCRZEJFIAP-UHFFFAOYSA-N
XLogP6.75
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.84
LogP ≤ 56.75
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 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384443) is 4-[(5-bromo-3-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 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 4-[(5-bromo-3-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(c1c(NCc3cc(Br)cc(Cl)c3O)ccc(C(=O)O)c1O)C2.
What is the InChIKey of 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is XKQQLCRZEJFIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClNO4/c1-23(2)13-6-7-24(23,3)16(9-13)19-18(5-4-15(21(19)29)22(30)31)27-11-12-8-14(25)10-17(26)20(12)28/h4-5,8,10,13,16,27-29H,6-7,9,11H2,1-3H3,(H,30,31).
What are the key properties of 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 508.84 g/mol, XLogP of 6.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylamino]-2-hydroxy-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).