diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate

C18H19BrO4 — CID 14491492

IUPACdiethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1Br)C(=O)OCC
InChIInChI=1S/C18H19BrO4/c1-3-22-17(20)15(18(21)23-4-2)11-13-10-9-12-7-5-6-8-14(12)16(13)19/h5-10,15H,3-4,11H2,1-2H3
InChIKeyYBZNKORVBJCIHC-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.89
Rot. Bonds6

About diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate

diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate (PubChem CID 14491492) has the molecular formula C18H19BrO4 and a molecular weight of 379.25 g/mol. Its IUPAC name is diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate
PubChem CID14491492
Molecular FormulaC18H19BrO4
Molecular Weight379.25 g/mol
Exact Mass378.05
IUPAC Namediethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1ccc2ccccc2c1Br)C(=O)OCC
InChIInChI=1S/C18H19BrO4/c1-3-22-17(20)15(18(21)23-4-2)11-13-10-9-12-7-5-6-8-14(12)16(13)19/h5-10,15H,3-4,11H2,1-2H3
InChIKeyYBZNKORVBJCIHC-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate (CID 14491492) is diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate is CCOC(=O)C(Cc1ccc2ccccc2c1Br)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate?
The InChIKey is YBZNKORVBJCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO4/c1-3-22-17(20)15(18(21)23-4-2)11-13-10-9-12-7-5-6-8-14(12)16(13)19/h5-10,15H,3-4,11H2,1-2H3.
What are the key properties of diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate?
diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate has a molecular weight of 379.25 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-bromonaphthalen-2-yl)methyl]propanedioate is sourced from PubChem (CID 14491492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).