diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate

C18H15ClO7 — CID 102424098

IUPACdiethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2Oc3ccc(Cl)cc3C(=O)C2=CO1
InChIInChI=1S/C18H15ClO7/c1-3-23-17(21)13-15-11(8-25-16(13)18(22)24-4-2)14(20)10-7-9(19)5-6-12(10)26-15/h5-8,15H,3-4H2,1-2H3
InChIKeyBWLWBGSVVNEHDK-UHFFFAOYSA-N
MW378.76 g/mol
LogP2.58
Rot. Bonds4

About diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate

diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate (PubChem CID 102424098) has the molecular formula C18H15ClO7 and a molecular weight of 378.76 g/mol. Its IUPAC name is diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
PubChem CID102424098
Molecular FormulaC18H15ClO7
Molecular Weight378.76 g/mol
Exact Mass378.05
IUPAC Namediethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2Oc3ccc(Cl)cc3C(=O)C2=CO1
InChIInChI=1S/C18H15ClO7/c1-3-23-17(21)13-15-11(8-25-16(13)18(22)24-4-2)14(20)10-7-9(19)5-6-12(10)26-15/h5-8,15H,3-4H2,1-2H3
InChIKeyBWLWBGSVVNEHDK-UHFFFAOYSA-N
XLogP2.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4H-1-Benzopyran-2-carboxylic acid, 6-chloro-4-oxo-
CID 21107
Sodium 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
CID 23667784
2-(4-Chloro-2-formylphenoxy)acetic acid
CID 26696
6-Chlorochroman-4-one
CID 95273
6-Chloro-2-(4-chlorophenyl)-2,3-dihydro-4H-1-benzopyran-4-one
CID 97784
Sodium 5-[(5-chloro-2-phenylmethoxyphenyl)methyl]furan-2-carboxylate
CID 23667788
2-(5-Chloro-2-ethoxy-phenyl)-3-hydroxy-chromen-4-one
CID 71733633
6-Chloroflavanone
CID 236618
Ethyl 6-chloro-4-oxo-chromene-2-carboxylate
CID 217219
{[2-(4-chlorophenyl)-4-oxo-4H-chromen-3-yl]oxy}acetic acid
CID 1696002
(E)-6-chloro-3-(4-chlorobenzylidene)chroman-4-one
CID 6479237
3-Benzylidene-6-chlorochroman-4-one
CID 52937825

Frequently Asked Questions

What is the IUPAC name of diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate?
The IUPAC name of diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate (CID 102424098) is diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate?
The canonical SMILES for diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2Oc3ccc(Cl)cc3C(=O)C2=CO1.
What is the InChIKey of diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate?
The InChIKey is BWLWBGSVVNEHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO7/c1-3-23-17(21)13-15-11(8-25-16(13)18(22)24-4-2)14(20)10-7-9(19)5-6-12(10)26-15/h5-8,15H,3-4H2,1-2H3.
What are the key properties of diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate?
diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate has a molecular weight of 378.76 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8-chloro-10-oxo-4aH-pyrano[4,3-b]chromene-3,4-dicarboxylate is sourced from PubChem (CID 102424098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).