1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate

C23H26O4 — CID 91732291

IUPAC1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H26O4/c1-17(2)16-26-21(24)14-15-22(25)27-20-12-10-19(11-13-20)23(3,4)18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/b15-14+
InChIKeyVZLLGDJZMNNQOM-CCEZHUSRSA-N
MW366.46 g/mol
LogP4.67
Rot. Bonds7

About 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate

1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate (PubChem CID 91732291) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
PubChem CID91732291
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate
SMILESCC(C)COC(=O)/C=C/C(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C23H26O4/c1-17(2)16-26-21(24)14-15-22(25)27-20-12-10-19(11-13-20)23(3,4)18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/b15-14+
InChIKeyVZLLGDJZMNNQOM-CCEZHUSRSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate (CID 91732291) is 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate is CC(C)COC(=O)/C=C/C(=O)Oc1ccc(C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate?
The InChIKey is VZLLGDJZMNNQOM-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H26O4/c1-17(2)16-26-21(24)14-15-22(25)27-20-12-10-19(11-13-20)23(3,4)18-8-6-5-7-9-18/h5-15,17H,16H2,1-4H3/b15-14+.
What are the key properties of 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate?
1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate has a molecular weight of 366.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 4-O-[4-(2-phenylpropan-2-yl)phenyl] (E)-but-2-enedioate is sourced from PubChem (CID 91732291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).