tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate

C24H25NO8 — CID 101154429

IUPACtetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C24H25NO8/c1-25(2)15-12-10-14(11-13-15)8-7-9-16-17(21(26)30-3)19(23(28)32-5)20(24(29)33-6)18(16)22(27)31-4/h7-13H,1-6H3/b8-7+
InChIKeyBTRZQOXNBHMREQ-BQYQJAHWSA-N
MW455.46 g/mol
LogP1.99
Rot. Bonds7

About tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate

tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate (PubChem CID 101154429) has the molecular formula C24H25NO8 and a molecular weight of 455.46 g/mol. Its IUPAC name is tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate
PubChem CID101154429
Molecular FormulaC24H25NO8
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Nametetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=C/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C24H25NO8/c1-25(2)15-12-10-14(11-13-15)8-7-9-16-17(21(26)30-3)19(23(28)32-5)20(24(29)33-6)18(16)22(27)31-4/h7-13H,1-6H3/b8-7+
InChIKeyBTRZQOXNBHMREQ-BQYQJAHWSA-N
XLogP1.99
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-(hydroxymethyl)-5-oxooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 145957502
Methyl 2-[4-(dimethylamino)phenyl]-3-methylbut-2-enoate
CID 2802954
3-(4-(Dimethylamino)benzylidene)dihydro-2(3H)-furanone
CID 6382324
Tetramethyl 1-(2,6-dimethylphenyl)-3a,6-dihydroindole-4,5,6,7-tetracarboxylate
CID 12600470
Dimethyl 2-ethoxy-1-methyl-1-benzazepine-3,4-dicarboxylate
CID 134915640
methyl (2E)-3-[4-(dimethylamino)phenyl]-2-methylprop-2-enoate
CID 11390367
dimethyl (2E)-2-[[4-(dimethylamino)phenyl]methylidene]butanedioate
CID 11482801
Dimethyl 1,5-dimethyl-1h-1-benzoazepine-3,4-dicarboxylate
CID 12428509
Dimethyl 1,2,5-trimethyl-1-benzazepine-3,4-dicarboxylate
CID 13143653
diethyl (Z)-2-[4-(dimethylamino)phenyl]but-2-enedioate
CID 88785858
dimethyl 1-(4-methylphenyl)-2-phenyl-2H-pyridine-4,5-dicarboxylate
CID 132557460
3-O,5-O-ditert-butyl 4-O-methyl 2,6-dimethyl-1-(4-methylphenyl)-4H-pyridine-3,4,5-tricarboxylate
CID 134843911

Frequently Asked Questions

What is the IUPAC name of tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate (CID 101154429) is tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=C/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate?
The InChIKey is BTRZQOXNBHMREQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H25NO8/c1-25(2)15-12-10-14(11-13-15)8-7-9-16-17(21(26)30-3)19(23(28)32-5)20(24(29)33-6)18(16)22(27)31-4/h7-13H,1-6H3/b8-7+.
What are the key properties of tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate?
tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate has a molecular weight of 455.46 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]cyclopenta-1,3-diene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 101154429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).