dibenzhydryl (E)-but-2-enedioate

C30H24O4 — CID 19073748

IUPACdibenzhydryl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+
InChIKeyZSRNVUJCZDVDQF-QURGRASLSA-N
MW448.52 g/mol
LogP6.21
Rot. Bonds8

About dibenzhydryl (E)-but-2-enedioate

dibenzhydryl (E)-but-2-enedioate (PubChem CID 19073748) has the molecular formula C30H24O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is dibenzhydryl (E)-but-2-enedioate.

Molecular Properties

Compound Namedibenzhydryl (E)-but-2-enedioate
PubChem CID19073748
Molecular FormulaC30H24O4
Molecular Weight448.52 g/mol
Exact Mass448.17
IUPAC Namedibenzhydryl (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+
InChIKeyZSRNVUJCZDVDQF-QURGRASLSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (2E,4E)-hexa-2,4-dienoate
CID 174540593
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
bis[bromo(phenyl)methyl] but-2-enedioate
CID 54262227
benzhydryl (E,4S,5R,6S,7R)-4,5,6,7,8-pentahydroxyoct-2-enoate
CID 11773643
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
benzhydryl 2,2-dihydroxyacetate
CID 11076121
benzhydryl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780614
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
(E)-4-oxo-4-(1-phenylbut-3-enoxy)but-2-enoic acid
CID 18458468
2-benzhydryloxycarbonylbut-3-enoic acid
CID 174510218

Frequently Asked Questions

What is the IUPAC name of dibenzhydryl (E)-but-2-enedioate?
The IUPAC name of dibenzhydryl (E)-but-2-enedioate (CID 19073748) is dibenzhydryl (E)-but-2-enedioate.
What is the SMILES notation for dibenzhydryl (E)-but-2-enedioate?
The canonical SMILES for dibenzhydryl (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(c1ccccc1)c1ccccc1)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of dibenzhydryl (E)-but-2-enedioate?
The InChIKey is ZSRNVUJCZDVDQF-QURGRASLSA-N. The full InChI is InChI=1S/C30H24O4/c31-27(33-29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-22-28(32)34-30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+.
What are the key properties of dibenzhydryl (E)-but-2-enedioate?
dibenzhydryl (E)-but-2-enedioate has a molecular weight of 448.52 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzhydryl (E)-but-2-enedioate is sourced from PubChem (CID 19073748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).