diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate

C26H22O4 — CID 10834680

IUPACdiethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(=O)OCC)c1-c1cccc2ccccc12
InChIInChI=1S/C26H22O4/c1-3-29-25(27)23-20-14-6-5-7-15-21(20)24(26(28)30-4-2)22(23)19-16-10-12-17-11-8-9-13-18(17)19/h5-16H,3-4H2,1-2H3
InChIKeyRCGHLYZTNPPQOY-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.97
Rot. Bonds5

About diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate

diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate (PubChem CID 10834680) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
PubChem CID10834680
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namediethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2cccccc-2c(C(=O)OCC)c1-c1cccc2ccccc12
InChIInChI=1S/C26H22O4/c1-3-29-25(27)23-20-14-6-5-7-15-21(20)24(26(28)30-4-2)22(23)19-16-10-12-17-11-8-9-13-18(17)19/h5-16H,3-4H2,1-2H3
InChIKeyRCGHLYZTNPPQOY-UHFFFAOYSA-N
XLogP5.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 10,15-dinaphthalen-1-yl-8-oxotetracyclo[7.7.1.02,7.012,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene-11-carboxylate
CID 11006182
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
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
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 4,5-dinaphthalen-1-yl-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
CID 135030027
ethyl 5-methyl-2-naphthalen-1-yl-1H-imidazole-4-carboxylate
CID 53404405
ethyl 2-benzhydryloxynaphthalene-1-carboxylate
CID 134961368
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476

Frequently Asked Questions

What is the IUPAC name of diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate (CID 10834680) is diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate is CCOC(=O)c1c2cccccc-2c(C(=O)OCC)c1-c1cccc2ccccc12.
What is the InChIKey of diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate?
The InChIKey is RCGHLYZTNPPQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-3-29-25(27)23-20-14-6-5-7-15-21(20)24(26(28)30-4-2)22(23)19-16-10-12-17-11-8-9-13-18(17)19/h5-16H,3-4H2,1-2H3.
What are the key properties of diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate?
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate is sourced from PubChem (CID 10834680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).