dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate

C23H26O7 — CID 101444879

IUPACdimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)/C(=C(/C)C1=C(C(C)=O)CC(C(=O)OC)(C(=O)OC)C1)c1ccccc1
InChIInChI=1S/C23H26O7/c1-6-30-20(25)19(16-10-8-7-9-11-16)14(2)17-12-23(21(26)28-4,22(27)29-5)13-18(17)15(3)24/h7-11H,6,12-13H2,1-5H3/b19-14-
InChIKeyWTMVLJNWVSYTOQ-RGEXLXHISA-N
MW414.45 g/mol
LogP3.04
Rot. Bonds7

About dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate

dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 101444879) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
PubChem CID101444879
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Namedimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)/C(=C(/C)C1=C(C(C)=O)CC(C(=O)OC)(C(=O)OC)C1)c1ccccc1
InChIInChI=1S/C23H26O7/c1-6-30-20(25)19(16-10-8-7-9-11-16)14(2)17-12-23(21(26)28-4,22(27)29-5)13-18(17)15(3)24/h7-11H,6,12-13H2,1-5H3/b19-14-
InChIKeyWTMVLJNWVSYTOQ-RGEXLXHISA-N
XLogP3.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate with MolForge

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Related Compounds

ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl 2-benzoyl-3-ethoxybut-2-enoate
CID 54223445
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (E)-3-acetamido-2-(4-methylphenyl)-3-phenylprop-2-enoate
CID 42638338
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
ethyl (Z)-2-methyl-5-oxo-3-phenylhex-2-enoate
CID 101492463
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate (CID 101444879) is dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate is CCOC(=O)/C(=C(/C)C1=C(C(C)=O)CC(C(=O)OC)(C(=O)OC)C1)c1ccccc1.
What is the InChIKey of dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is WTMVLJNWVSYTOQ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H26O7/c1-6-30-20(25)19(16-10-8-7-9-11-16)14(2)17-12-23(21(26)28-4,22(27)29-5)13-18(17)15(3)24/h7-11H,6,12-13H2,1-5H3/b19-14-.
What are the key properties of dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate?
dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 414.45 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-acetyl-4-[(Z)-4-ethoxy-4-oxo-3-phenylbut-2-en-2-yl]cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 101444879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).