5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid

C22H20O4 — CID 87734000

IUPAC5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid
SMILESCC(=CCC(C(=O)O)=C(C=Cc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H20O4/c1-16(21(23)24)12-14-20(22(25)26)19(18-10-6-3-7-11-18)15-13-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyRATVSWJBLWTOAS-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.66
Rot. Bonds7

About 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid

5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid (PubChem CID 87734000) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid.

Molecular Properties

Compound Name5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid
PubChem CID87734000
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid
SMILESCC(=CCC(C(=O)O)=C(C=Cc1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C22H20O4/c1-16(21(23)24)12-14-20(22(25)26)19(18-10-6-3-7-11-18)15-13-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyRATVSWJBLWTOAS-UHFFFAOYSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4,6-triphenylhexa-1,3,5-trien-3-ylbenzene
CID 54123329
2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 69493754
(7E)-2-methyl-6-oxo-8-phenylocta-2,7-dienoic acid
CID 67316787
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
ethyl (2E,4E)-2-fluoro-3,5-diphenylpenta-2,4-dienoate
CID 15134977
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(Z)-2-methylbut-2-enedioic acid;3-phenylprop-2-enoic acid
CID 66896559
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;1-phenylethanone
CID 160723303
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid?
The IUPAC name of 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid (CID 87734000) is 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid.
What is the SMILES notation for 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid?
The canonical SMILES for 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid is CC(=CCC(C(=O)O)=C(C=Cc1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid?
The InChIKey is RATVSWJBLWTOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-16(21(23)24)12-14-20(22(25)26)19(18-10-6-3-7-11-18)15-13-17-8-4-2-5-9-17/h2-13,15H,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid?
5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid has a molecular weight of 348.40 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diphenylprop-2-enylidene)-2-methylhex-2-enedioic acid is sourced from PubChem (CID 87734000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).