diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C18H21BrO4 — CID 44541125

IUPACdiethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(Br)cc21
InChIInChI=1S/C18H21BrO4/c1-4-12-10-18(16(20)22-5-2,17(21)23-6-3)11-13-7-8-14(19)9-15(12)13/h4,7-9,12H,1,5-6,10-11H2,2-3H3
InChIKeyMPZOZQQZQPFZOM-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.78
Rot. Bonds5

About diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 44541125) has the molecular formula C18H21BrO4 and a molecular weight of 381.27 g/mol. Its IUPAC name is diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID44541125
Molecular FormulaC18H21BrO4
Molecular Weight381.27 g/mol
Exact Mass380.06
IUPAC Namediethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESC=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(Br)cc21
InChIInChI=1S/C18H21BrO4/c1-4-12-10-18(16(20)22-5-2,17(21)23-6-3)11-13-7-8-14(19)9-15(12)13/h4,7-9,12H,1,5-6,10-11H2,2-3H3
InChIKeyMPZOZQQZQPFZOM-UHFFFAOYSA-N
XLogP3.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 44541125) is diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is C=CC1CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(Br)cc21.
What is the InChIKey of diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is MPZOZQQZQPFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO4/c1-4-12-10-18(16(20)22-5-2,17(21)23-6-3)11-13-7-8-14(19)9-15(12)13/h4,7-9,12H,1,5-6,10-11H2,2-3H3.
What are the key properties of diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-bromo-4-ethenyl-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 44541125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).