(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate

C26H29Cl2NO5 — CID 90384504

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H29Cl2NO5/c1-14(30)33-21-6-5-18(29-13-15-9-17(27)11-20(28)23(15)31)12-19(21)24(32)34-22-10-16-7-8-26(22,4)25(16,2)3/h5-6,9,11-12,16,22,29,31H,7-8,10,13H2,1-4H3
InChIKeyKAPCZEMHOOTXHQ-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.61
Rot. Bonds6

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate (PubChem CID 90384504) has the molecular formula C26H29Cl2NO5 and a molecular weight of 506.43 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
PubChem CID90384504
Molecular FormulaC26H29Cl2NO5
Molecular Weight506.43 g/mol
Exact Mass505.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
SMILESCC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C26H29Cl2NO5/c1-14(30)33-21-6-5-18(29-13-15-9-17(27)11-20(28)23(15)31)12-19(21)24(32)34-22-10-16-7-8-26(22,4)25(16,2)3/h5-6,9,11-12,16,22,29,31H,7-8,10,13H2,1-4H3
InChIKeyKAPCZEMHOOTXHQ-UHFFFAOYSA-N
XLogP6.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate
CID 66546400
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 5-chloro-4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384708
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 90384495
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate
CID 90384320
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-4-amino-5-chlorobenzoate
CID 90384429
methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate
CID 90384640
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[(5-bromo-2-hydroxyphenyl)methylamino]-2-methoxybenzoate
CID 90384791
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyloxybenzoate
CID 162999671
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
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

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate (CID 90384504) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate is CC(=O)Oc1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
The InChIKey is KAPCZEMHOOTXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO5/c1-14(30)33-21-6-5-18(29-13-15-9-17(27)11-20(28)23(15)31)12-19(21)24(32)34-22-10-16-7-8-26(22,4)25(16,2)3/h5-6,9,11-12,16,22,29,31H,7-8,10,13H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate has a molecular weight of 506.43 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-acetyloxy-5-[(3,5-dichloro-2-hydroxyphenyl)methylamino]benzoate is sourced from PubChem (CID 90384504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).