4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid

C22H20O4 — CID 69011240

IUPAC4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid
SMILESC=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20O4/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-15H,1,16H2,(H,23,24)(H,25,26)
InChIKeyQRHOGIJWOQHMMY-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.21
Rot. Bonds8

About 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid

4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid (PubChem CID 69011240) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid.

Molecular Properties

Compound Name4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid
PubChem CID69011240
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid
SMILESC=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20O4/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-15H,1,16H2,(H,23,24)(H,25,26)
InChIKeyQRHOGIJWOQHMMY-UHFFFAOYSA-N
XLogP4.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.21
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

4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 69011239
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
(Z)-3-phenylprop-2-enoic acid
CID 5372954
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
buta-1,3-diene;3-phenylprop-2-enoic acid;styrene
CID 158154064

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid?
The IUPAC name of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid (CID 69011240) is 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid.
What is the SMILES notation for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid?
The canonical SMILES for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid is C=C(C(=O)O)C(C=CC(=O)O)(C=Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid?
The InChIKey is QRHOGIJWOQHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-17(21(25)26)22(15-13-20(23)24,16-19-10-6-3-7-11-19)14-12-18-8-4-2-5-9-18/h2-15H,1,16H2,(H,23,24)(H,25,26).
What are the key properties of 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid?
4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid has a molecular weight of 348.40 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methylidene-4-(2-phenylethenyl)hex-2-enedioic acid is sourced from PubChem (CID 69011240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).