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

C27H29ClF3NO5 — CID 90384863

IUPAC2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC(=O)Oc1c(C(=O)O)ccc(NCc2cc(C(F)(F)F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C27H29ClF3NO5/c1-13(33)37-23-17(24(35)36)5-6-20(21(23)18-10-15-7-8-26(18,4)25(15,2)3)32-12-14-9-16(27(29,30)31)11-19(28)22(14)34/h5-6,9,11,15,18,32,34H,7-8,10,12H2,1-4H3,(H,35,36)
InChIKeyVRZMYMWWLWLPHJ-UHFFFAOYSA-N
MW539.98 g/mol
LogP7.23
Rot. Bonds6

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

2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (PubChem CID 90384863) has the molecular formula C27H29ClF3NO5 and a molecular weight of 539.98 g/mol. Its IUPAC name is 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
PubChem CID90384863
Molecular FormulaC27H29ClF3NO5
Molecular Weight539.98 g/mol
Exact Mass539.17
IUPAC Name2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid
SMILESCC(=O)Oc1c(C(=O)O)ccc(NCc2cc(C(F)(F)F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C27H29ClF3NO5/c1-13(33)37-23-17(24(35)36)5-6-20(21(23)18-10-15-7-8-26(18,4)25(15,2)3)32-12-14-9-16(27(29,30)31)11-19(28)22(14)34/h5-6,9,11,15,18,32,34H,7-8,10,12H2,1-4H3,(H,35,36)
InChIKeyVRZMYMWWLWLPHJ-UHFFFAOYSA-N
XLogP7.23
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The IUPAC name of 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid (CID 90384863) is 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The canonical SMILES for 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is CC(=O)Oc1c(C(=O)O)ccc(NCc2cc(C(F)(F)F)cc(Cl)c2O)c1C1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
The InChIKey is VRZMYMWWLWLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3NO5/c1-13(33)37-23-17(24(35)36)5-6-20(21(23)18-10-15-7-8-26(18,4)25(15,2)3)32-12-14-9-16(27(29,30)31)11-19(28)22(14)34/h5-6,9,11,15,18,32,34H,7-8,10,12H2,1-4H3,(H,35,36).
What are the key properties of 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid?
2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid has a molecular weight of 539.98 g/mol, XLogP of 7.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylamino]-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzoic acid is sourced from PubChem (CID 90384863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).