(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C28H33BrN2O5 — CID 70565127

IUPAC(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OC(CO)C(=O)C(C)(OC)c2cccc3ccccc23)cc(Br)c1N
InChIInChI=1S/C28H33BrN2O5/c1-5-31(6-2)16-20-14-19(15-23(29)25(20)30)27(34)36-24(17-32)26(33)28(3,35-4)22-13-9-11-18-10-7-8-12-21(18)22/h7-15,24,32H,5-6,16-17,30H2,1-4H3
InChIKeyXFRNLEFDWKHXKO-UHFFFAOYSA-N
MW557.49 g/mol
LogP4.67
Rot. Bonds11

About (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 70565127) has the molecular formula C28H33BrN2O5 and a molecular weight of 557.49 g/mol. Its IUPAC name is (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID70565127
Molecular FormulaC28H33BrN2O5
Molecular Weight557.49 g/mol
Exact Mass556.16
IUPAC Name(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OC(CO)C(=O)C(C)(OC)c2cccc3ccccc23)cc(Br)c1N
InChIInChI=1S/C28H33BrN2O5/c1-5-31(6-2)16-20-14-19(15-23(29)25(20)30)27(34)36-24(17-32)26(33)28(3,35-4)22-13-9-11-18-10-7-8-12-21(18)22/h7-15,24,32H,5-6,16-17,30H2,1-4H3
InChIKeyXFRNLEFDWKHXKO-UHFFFAOYSA-N
XLogP4.67
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 70565127) is (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OC(CO)C(=O)C(C)(OC)c2cccc3ccccc23)cc(Br)c1N.
What is the InChIKey of (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is XFRNLEFDWKHXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O5/c1-5-31(6-2)16-20-14-19(15-23(29)25(20)30)27(34)36-24(17-32)26(33)28(3,35-4)22-13-9-11-18-10-7-8-12-21(18)22/h7-15,24,32H,5-6,16-17,30H2,1-4H3.
What are the key properties of (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 557.49 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 70565127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).