dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate

C24H26O4 — CID 102049084

IUPACdimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESC=CCCC(C(=O)OC)(C(=O)OC)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O4/c1-4-5-18-24(22(25)27-2,23(26)28-3)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h4,6-17,21H,1,5,18H2,2-3H3/b17-16+/t21-/m1/s1
InChIKeyAZHYTWLBAXSMBR-LVWMNBHTSA-N
MW378.47 g/mol
LogP4.78
Rot. Bonds9

About dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate

dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (PubChem CID 102049084) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
PubChem CID102049084
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Namedimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
SMILESC=CCCC(C(=O)OC)(C(=O)OC)[C@H](/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O4/c1-4-5-18-24(22(25)27-2,23(26)28-3)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h4,6-17,21H,1,5,18H2,2-3H3/b17-16+/t21-/m1/s1
InChIKeyAZHYTWLBAXSMBR-LVWMNBHTSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-butyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate
CID 11165724
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075
diethyl 2-acetamido-2-[(E,1S)-1,3-diphenylprop-2-enyl]propanedioate
CID 11015080
methyl (E)-3,5-diphenylpent-4-enoate
CID 15893254
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
prop-2-enyl 2-(methylamino)-4-phenylbut-3-enoate
CID 67624373
(E,2S,3R)-2,3,5-triphenylpent-4-en-2-ol
CID 10615189
methoxycarbonyl 2-benzoyl-2-methylhex-5-enoate
CID 10684902
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
[(1E,3R)-1-phenylhexa-1,5-dien-3-yl] (2S)-2-acetyloxy-2-phenylacetate
CID 10315870
sodium;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-(1-phenylprop-2-enyl)propanedioate;dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]propanedioate;hydride;methyl [(E)-3-phenylprop-2-enyl] carbonate
CID 161494847
(E)-2-ethyl-2-[(4-methoxyphenyl)methoxy]-3-methyl-5-phenylpent-4-enoic acid
CID 102444037

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate (CID 102049084) is dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is C=CCCC(C(=O)OC)(C(=O)OC)[C@H](/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
The InChIKey is AZHYTWLBAXSMBR-LVWMNBHTSA-N. The full InChI is InChI=1S/C24H26O4/c1-4-5-18-24(22(25)27-2,23(26)28-3)21(20-14-10-7-11-15-20)17-16-19-12-8-6-9-13-19/h4,6-17,21H,1,5,18H2,2-3H3/b17-16+/t21-/m1/s1.
What are the key properties of dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate?
dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate has a molecular weight of 378.47 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-but-3-enyl-2-[(E,1R)-1,3-diphenylprop-2-enyl]propanedioate is sourced from PubChem (CID 102049084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).