ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate

C33H38N2O4 — CID 24813771

IUPACditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate
SMILESCc1ccccc1/C=C(\CC(C#N)(C#N)C/C(=C\c1ccccc1C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O4/c1-23-13-9-11-15-25(23)17-27(29(36)38-31(3,4)5)19-33(21-34,22-35)20-28(30(37)39-32(6,7)8)18-26-16-12-10-14-24(26)2/h9-18H,19-20H2,1-8H3/b27-17+,28-18+
InChIKeyUHLTXZIXUKTSDL-XUIWWLCJSA-N
MW526.68 g/mol
LogP7.27
Rot. Bonds8

About ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate

ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate (PubChem CID 24813771) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate.

Molecular Properties

Compound Nameditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate
PubChem CID24813771
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC Nameditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate
SMILESCc1ccccc1/C=C(\CC(C#N)(C#N)C/C(=C\c1ccccc1C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O4/c1-23-13-9-11-15-25(23)17-27(29(36)38-31(3,4)5)19-33(21-34,22-35)20-28(30(37)39-32(6,7)8)18-26-16-12-10-14-24(26)2/h9-18H,19-20H2,1-8H3/b27-17+,28-18+
InChIKeyUHLTXZIXUKTSDL-XUIWWLCJSA-N
XLogP7.27
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 175667840
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tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
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ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate
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(E)-2-benzoyl-3-(2-methylphenyl)prop-2-enenitrile
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CID 122389590
tert-butyl 3-(2-methylphenyl)prop-2-ynoate
CID 102407719
tert-butyl 2-benzylidenedecanoate
CID 150110674
tert-butyl 2-cyano-3-(2-methylphenyl)propanoate
CID 102082957
(2Z)-3,3-dimethyl-2-[(2-methylphenyl)methylidene]butan-1-ol
CID 115023712
[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
CID 147800278
tert-butyl (2E)-2-benzylidene-4-methyl-5-oxohexanoate
CID 11778867

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate?
The IUPAC name of ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate (CID 24813771) is ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate.
What is the SMILES notation for ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate?
The canonical SMILES for ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate is Cc1ccccc1/C=C(\CC(C#N)(C#N)C/C(=C\c1ccccc1C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate?
The InChIKey is UHLTXZIXUKTSDL-XUIWWLCJSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-23-13-9-11-15-25(23)17-27(29(36)38-31(3,4)5)19-33(21-34,22-35)20-28(30(37)39-32(6,7)8)18-26-16-12-10-14-24(26)2/h9-18H,19-20H2,1-8H3/b27-17+,28-18+.
What are the key properties of ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate?
ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate has a molecular weight of 526.68 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2E,6E)-4,4-dicyano-2,6-bis[(2-methylphenyl)methylidene]heptanedioate is sourced from PubChem (CID 24813771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).