diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate

C19H18O5 — CID 102213966

IUPACdiethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
SMILESCCOC(=O)C1=Cc2c(ccc3ccccc23)O[C@H]1C(=O)OCC
InChIInChI=1S/C19H18O5/c1-3-22-18(20)15-11-14-13-8-6-5-7-12(13)9-10-16(14)24-17(15)19(21)23-4-2/h5-11,17H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyOUHAVESOYFFXCD-QGZVFWFLSA-N
MW326.35 g/mol
LogP3.11
Rot. Bonds4

About diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate

diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate (PubChem CID 102213966) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
PubChem CID102213966
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namediethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
SMILESCCOC(=O)C1=Cc2c(ccc3ccccc23)O[C@H]1C(=O)OCC
InChIInChI=1S/C19H18O5/c1-3-22-18(20)15-11-14-13-8-6-5-7-12(13)9-10-16(14)24-17(15)19(21)23-4-2/h5-11,17H,3-4H2,1-2H3/t17-/m1/s1
InChIKeyOUHAVESOYFFXCD-QGZVFWFLSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 3H-benzo[f]chromene-2,3-dicarboxylate
CID 10496344
triethyl 3H-benzo[f]chromene-1,2,3-tricarboxylate
CID 122404102
diethyl 5-oxo-1,2-dihydrochromeno[4,3-b]pyridine-2,3-dicarboxylate
CID 102406664
ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934759
ethyl acetate;phenanthrene
CID 160726264
diethyl (2S)-4-phenyl-2H-chromene-2,3-dicarboxylate
CID 11772543
ethyl 3-(hydroxymethyl)-2H-chromene-2-carboxylate
CID 67521184
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl (1R)-3-amino-1-phenyl-1H-benzo[f]chromene-2-carboxylate
CID 917052
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
ethyl chrysene-1-carboxylate
CID 86251232
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036

Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate?
The IUPAC name of diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate (CID 102213966) is diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate?
The canonical SMILES for diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate is CCOC(=O)C1=Cc2c(ccc3ccccc23)O[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate?
The InChIKey is OUHAVESOYFFXCD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18O5/c1-3-22-18(20)15-11-14-13-8-6-5-7-12(13)9-10-16(14)24-17(15)19(21)23-4-2/h5-11,17H,3-4H2,1-2H3/t17-/m1/s1.
What are the key properties of diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate?
diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate is sourced from PubChem (CID 102213966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).