tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate

C28H36N2O8 — CID 10554169

IUPACtetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
SMILESCCOC(=O)C(=CC(C=C(C(=O)OCC)C(=O)OCC)=C1N(CC)c2ccccc2N1CC)C(=O)OCC
InChIInChI=1S/C28H36N2O8/c1-7-29-22-15-13-14-16-23(22)30(8-2)24(29)19(17-20(25(31)35-9-3)26(32)36-10-4)18-21(27(33)37-11-5)28(34)38-12-6/h13-18H,7-12H2,1-6H3
InChIKeyBPGZEIGQURYTJA-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.67
Rot. Bonds12

About tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate

tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate (PubChem CID 10554169) has the molecular formula C28H36N2O8 and a molecular weight of 528.60 g/mol. Its IUPAC name is tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
PubChem CID10554169
Molecular FormulaC28H36N2O8
Molecular Weight528.60 g/mol
Exact Mass528.25
IUPAC Nametetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate
SMILESCCOC(=O)C(=CC(C=C(C(=O)OCC)C(=O)OCC)=C1N(CC)c2ccccc2N1CC)C(=O)OCC
InChIInChI=1S/C28H36N2O8/c1-7-29-22-15-13-14-16-23(22)30(8-2)24(29)19(17-20(25(31)35-9-3)26(32)36-10-4)18-21(27(33)37-11-5)28(34)38-12-6/h13-18H,7-12H2,1-6H3
InChIKeyBPGZEIGQURYTJA-UHFFFAOYSA-N
XLogP3.67
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

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CID 10969566
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CID 11110251
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 6-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-isocyanohexa-2,4-dienoate
CID 54249326
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
diethyl (Z)-2-benzoylbut-2-enedioate
CID 12750314
diethyl 2-[(2,2,4-trimethyl-3H-1,5-benzodiazepin-1-yl)methylidene]propanedioate
CID 139216840
triethyl (1Z,3E)-3-phenylbuta-1,3-diene-1,2,4-tricarboxylate
CID 102274076
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444

Frequently Asked Questions

What is the IUPAC name of tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate?
The IUPAC name of tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate (CID 10554169) is tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate?
The canonical SMILES for tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate is CCOC(=O)C(=CC(C=C(C(=O)OCC)C(=O)OCC)=C1N(CC)c2ccccc2N1CC)C(=O)OCC.
What is the InChIKey of tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate?
The InChIKey is BPGZEIGQURYTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O8/c1-7-29-22-15-13-14-16-23(22)30(8-2)24(29)19(17-20(25(31)35-9-3)26(32)36-10-4)18-21(27(33)37-11-5)28(34)38-12-6/h13-18H,7-12H2,1-6H3.
What are the key properties of tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate?
tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate has a molecular weight of 528.60 g/mol, XLogP of 3.67, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3-(1,3-diethylbenzimidazol-2-ylidene)penta-1,4-diene-1,1,5,5-tetracarboxylate is sourced from PubChem (CID 10554169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).