diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate

C19H19BrO4 — CID 70405514

IUPACdiethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc3c(Br)ccc(c23)C1
InChIInChI=1S/C19H19BrO4/c1-3-23-17(21)19(18(22)24-4-2)10-12-6-5-7-14-15(20)9-8-13(11-19)16(12)14/h5-9H,3-4,10-11H2,1-2H3
InChIKeyIZRNZOKHXYLFLN-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.81
Rot. Bonds4

About diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate

diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate (PubChem CID 70405514) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
PubChem CID70405514
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Namediethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2cccc3c(Br)ccc(c23)C1
InChIInChI=1S/C19H19BrO4/c1-3-23-17(21)19(18(22)24-4-2)10-12-6-5-7-14-15(20)9-8-13(11-19)16(12)14/h5-9H,3-4,10-11H2,1-2H3
InChIKeyIZRNZOKHXYLFLN-UHFFFAOYSA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.81
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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Related Compounds

hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
CID 134887768
ethyl 2-amino-1,3-dihydrophenalene-2-carboxylate
CID 10634763
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
diethyl 4,6-dihydrocyclopenta[c]furan-5,5-dicarboxylate
CID 15814402
diethyl (11E)-tricyclo[12.3.1.15,9]nonadeca-1(17),5,7,9(19),11,14(18),15-heptaene-3,3-dicarboxylate
CID 56957352
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
ethyl 2-amino-3-(1,2-dihydroacenaphthylen-5-yl)propanoate
CID 170885141
8-bromo-3-thiatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
CID 69307792

Frequently Asked Questions

What is the IUPAC name of diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate (CID 70405514) is diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2cccc3c(Br)ccc(c23)C1.
What is the InChIKey of diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate?
The InChIKey is IZRNZOKHXYLFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-3-23-17(21)19(18(22)24-4-2)10-12-6-5-7-14-15(20)9-8-13(11-19)16(12)14/h5-9H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate?
diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate has a molecular weight of 391.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-bromo-1,3-dihydrophenalene-2,2-dicarboxylate is sourced from PubChem (CID 70405514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).