diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate

C19H18O6 — CID 57413166

IUPACdiethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18O6/c1-3-24-17(22)19(18(23)25-4-2)10-11(19)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZCZZNBXNODSRHI-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.12
Rot. Bonds5

About diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate

diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate (PubChem CID 57413166) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
PubChem CID57413166
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Namediethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H18O6/c1-3-24-17(22)19(18(23)25-4-2)10-11(19)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,3-4,10H2,1-2H3
InChIKeyZCZZNBXNODSRHI-UHFFFAOYSA-N
XLogP2.12
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
benzyl-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethyl]-dimethylazanium chloride
CID 20504379
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
1-ethoxycarbonyl-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 85086376
diethyl 2-[(E)-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328854
diethyl 2-(3-oxooct-1-enyl)cyclopropane-1,1-dicarboxylate
CID 70601585
ethyl 2-isocyano-5,10-dioxo-1,3-dihydrocyclopenta[b]anthracene-2-carboxylate
CID 10641234
ethyl (11S,15R)-2,9,12-trioxo-13-oxa-17-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraene-11-carboxylate
CID 122221541
diethyl 4-oxo-2-phenylcyclohexane-1,1-dicarboxylate
CID 10757908
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate (CID 57413166) is diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC1C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is ZCZZNBXNODSRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-3-24-17(22)19(18(23)25-4-2)10-11(19)9-14-15(20)12-7-5-6-8-13(12)16(14)21/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate?
diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 342.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,3-dioxoinden-2-ylidene)methyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 57413166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).