diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole

C28H27NO4 — CID 174971143

IUPACdiethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
SMILESC=Cn1c2ccccc2c2ccccc21.CCOC(=O)C(=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H11N.C14H16O4/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h2-10H,1H2;5-10H,3-4H2,1-2H3
InChIKeyIGZHMBHHBULXTD-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.09
Rot. Bonds6

About diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole

diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole (PubChem CID 174971143) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole.

Molecular Properties

Compound Namediethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
PubChem CID174971143
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Namediethyl 2-benzylidenepropanedioate;9-ethenylcarbazole
SMILESC=Cn1c2ccccc2c2ccccc21.CCOC(=O)C(=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H11N.C14H16O4/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h2-10H,1H2;5-10H,3-4H2,1-2H3
InChIKeyIGZHMBHHBULXTD-UHFFFAOYSA-N
XLogP6.09
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
ethyl 2-carbazol-9-ylprop-2-enoate
CID 23150324
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
9-ethenylcarbazole;dihydrochloride
CID 90094696
ethyl (2E)-2-[(1-methyl-2-phenylindol-3-yl)methylidene]-3-oxobutanoate
CID 163671540
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
ethyl (E)-2-(diethylamino)-3-phenylprop-2-enoate
CID 6279814
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole?
The IUPAC name of diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole (CID 174971143) is diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole.
What is the SMILES notation for diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole?
The canonical SMILES for diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole is C=Cn1c2ccccc2c2ccccc21.CCOC(=O)C(=Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole?
The InChIKey is IGZHMBHHBULXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N.C14H16O4/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h2-10H,1H2;5-10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole?
diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole has a molecular weight of 441.53 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzylidenepropanedioate;9-ethenylcarbazole is sourced from PubChem (CID 174971143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).