(E)-2-(1,2-diphenylethyl)but-2-enedioic acid

C18H16O4 — CID 67831454

IUPAC(E)-2-(1,2-diphenylethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)(H,21,22)/b16-12+
InChIKeyQCGONQPSRDZQIK-FOWTUZBSSA-N
MW296.32 g/mol
LogP3.11
Rot. Bonds6

About (E)-2-(1,2-diphenylethyl)but-2-enedioic acid

(E)-2-(1,2-diphenylethyl)but-2-enedioic acid (PubChem CID 67831454) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (E)-2-(1,2-diphenylethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(1,2-diphenylethyl)but-2-enedioic acid
PubChem CID67831454
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(E)-2-(1,2-diphenylethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/C(=O)O)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C18H16O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)(H,21,22)/b16-12+
InChIKeyQCGONQPSRDZQIK-FOWTUZBSSA-N
XLogP3.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,3-diphenylpropanoic acid
CID 737125
(2S)-2,3-diphenylpropanoate
CID 6993748
3-chloro-2-oxo-4-phenylbutanoic acid
CID 165024954
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600
1-ethylalumanyl-2,3-diphenylpropan-1-one
CID 173146951
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
CID 163124302
3-chloro-2-methylidene-4-phenylbutanoic acid
CID 23372429
4-methyl-2,5-diphenylpentanoic acid
CID 82160563

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,2-diphenylethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(1,2-diphenylethyl)but-2-enedioic acid (CID 67831454) is (E)-2-(1,2-diphenylethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(1,2-diphenylethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(1,2-diphenylethyl)but-2-enedioic acid is O=C(O)/C=C(/C(=O)O)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-2-(1,2-diphenylethyl)but-2-enedioic acid?
The InChIKey is QCGONQPSRDZQIK-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H16O4/c19-17(20)12-16(18(21)22)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12,15H,11H2,(H,19,20)(H,21,22)/b16-12+.
What are the key properties of (E)-2-(1,2-diphenylethyl)but-2-enedioic acid?
(E)-2-(1,2-diphenylethyl)but-2-enedioic acid has a molecular weight of 296.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,2-diphenylethyl)but-2-enedioic acid is sourced from PubChem (CID 67831454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).