diethyl 2-propoxyazulene-1,3-dicarboxylate

C19H22O5 — CID 141346782

IUPACdiethyl 2-propoxyazulene-1,3-dicarboxylate
SMILESCCCOc1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC
InChIInChI=1S/C19H22O5/c1-4-12-24-17-15(18(20)22-5-2)13-10-8-7-9-11-14(13)16(17)19(21)23-6-3/h7-11H,4-6,12H2,1-3H3
InChIKeyCNLDMUVNQBOFKU-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.93
Rot. Bonds7

About diethyl 2-propoxyazulene-1,3-dicarboxylate

diethyl 2-propoxyazulene-1,3-dicarboxylate (PubChem CID 141346782) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is diethyl 2-propoxyazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-propoxyazulene-1,3-dicarboxylate
PubChem CID141346782
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Namediethyl 2-propoxyazulene-1,3-dicarboxylate
SMILESCCCOc1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC
InChIInChI=1S/C19H22O5/c1-4-12-24-17-15(18(20)22-5-2)13-10-8-7-9-11-14(13)16(17)19(21)23-6-3/h7-11H,4-6,12H2,1-3H3
InChIKeyCNLDMUVNQBOFKU-UHFFFAOYSA-N
XLogP3.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-methyl 3-O-pentyl 2-ethoxyazulene-1,3-dicarboxylate
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diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
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diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate
CID 132507924
ethyl 2-methyl-6-phenylbenzoate
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ethyl 2-aminoazulene-1-carboxylate
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CID 15812358
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
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CID 158970570
CID 158970570
ethyl 2,6-dimethylbenzoate
CID 520807

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propoxyazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-propoxyazulene-1,3-dicarboxylate (CID 141346782) is diethyl 2-propoxyazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-propoxyazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-propoxyazulene-1,3-dicarboxylate is CCCOc1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC.
What is the InChIKey of diethyl 2-propoxyazulene-1,3-dicarboxylate?
The InChIKey is CNLDMUVNQBOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-4-12-24-17-15(18(20)22-5-2)13-10-8-7-9-11-14(13)16(17)19(21)23-6-3/h7-11H,4-6,12H2,1-3H3.
What are the key properties of diethyl 2-propoxyazulene-1,3-dicarboxylate?
diethyl 2-propoxyazulene-1,3-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propoxyazulene-1,3-dicarboxylate is sourced from PubChem (CID 141346782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).