methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate

C28H33Cl2NO5 — CID 90384640

IUPACmethyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1OCCC(=O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H33Cl2NO5/c1-27(2)17-7-9-28(27,3)21(12-17)23(32)8-10-36-24-14-19(5-6-20(24)26(34)35-4)31-15-16-11-18(29)13-22(30)25(16)33/h5-6,11,13-14,17,21,31,33H,7-10,12,15H2,1-4H3
InChIKeyFDFYDWRDDHUJTK-UHFFFAOYSA-N
MW534.48 g/mol
LogP6.90
Rot. Bonds9

About methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate

methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate (PubChem CID 90384640) has the molecular formula C28H33Cl2NO5 and a molecular weight of 534.48 g/mol. Its IUPAC name is methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate
PubChem CID90384640
Molecular FormulaC28H33Cl2NO5
Molecular Weight534.48 g/mol
Exact Mass533.17
IUPAC Namemethyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1OCCC(=O)C1CC2CCC1(C)C2(C)C
InChIInChI=1S/C28H33Cl2NO5/c1-27(2)17-7-9-28(27,3)21(12-17)23(32)8-10-36-24-14-19(5-6-20(24)26(34)35-4)31-15-16-11-18(29)13-22(30)25(16)33/h5-6,11,13-14,17,21,31,33H,7-10,12,15H2,1-4H3
InChIKeyFDFYDWRDDHUJTK-UHFFFAOYSA-N
XLogP6.90
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.48
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate?
The IUPAC name of 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) is methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate?
The canonical SMILES for methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate is COC(=O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1OCCC(=O)C1CC2CCC1(C)C2(C)C.
What is the InChIKey of methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate?
The InChIKey is FDFYDWRDDHUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2NO5/c1-27(2)17-7-9-28(27,3)21(12-17)23(32)8-10-36-24-14-19(5-6-20(24)26(34)35-4)31-15-16-11-18(29)13-22(30)25(16)33/h5-6,11,13-14,17,21,31,33H,7-10,12,15H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate?
methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate has a molecular weight of 534.48 g/mol, XLogP of 6.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-2-[3-oxo-3-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propoxy]benzoate is sourced from PubChem (CID 90384640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).