diphenyl 2-but-3-en-2-ylpropanedioate

C19H18O4 — CID 171777600

IUPACdiphenyl 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C19H18O4/c1-3-14(2)17(18(20)22-15-10-6-4-7-11-15)19(21)23-16-12-8-5-9-13-16/h3-14,17H,1H2,2H3
InChIKeyOPVQCMPBMGZOJT-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.64
Rot. Bonds6

About diphenyl 2-but-3-en-2-ylpropanedioate

diphenyl 2-but-3-en-2-ylpropanedioate (PubChem CID 171777600) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is diphenyl 2-but-3-en-2-ylpropanedioate.

Molecular Properties

Compound Namediphenyl 2-but-3-en-2-ylpropanedioate
PubChem CID171777600
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namediphenyl 2-but-3-en-2-ylpropanedioate
SMILESC=CC(C)C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
InChIInChI=1S/C19H18O4/c1-3-14(2)17(18(20)22-15-10-6-4-7-11-15)19(21)23-16-12-8-5-9-13-16/h3-14,17H,1H2,2H3
InChIKeyOPVQCMPBMGZOJT-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.64
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze diphenyl 2-but-3-en-2-ylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2,3-bis(phenoxycarbonyl)butanedioic acid
CID 1268149
buta-1,3-diene;diphenyl carbonate
CID 87173366
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
phenyl carbamate;prop-1-ene
CID 158313196
phenyl (2S)-2-methoxypropanoate
CID 12621314
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
phenyl 2-(hydroxyamino)propanoate
CID 88707618
phenyl 2-bromo-3-methylbutanoate
CID 11832060
phenyl 2-ethylpent-4-enoate
CID 86014325
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
phenyl (E)-2-methyl-4-phenylbut-3-enoate
CID 11482156

Frequently Asked Questions

What is the IUPAC name of diphenyl 2-but-3-en-2-ylpropanedioate?
The IUPAC name of diphenyl 2-but-3-en-2-ylpropanedioate (CID 171777600) is diphenyl 2-but-3-en-2-ylpropanedioate.
What is the SMILES notation for diphenyl 2-but-3-en-2-ylpropanedioate?
The canonical SMILES for diphenyl 2-but-3-en-2-ylpropanedioate is C=CC(C)C(C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.
What is the InChIKey of diphenyl 2-but-3-en-2-ylpropanedioate?
The InChIKey is OPVQCMPBMGZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-14(2)17(18(20)22-15-10-6-4-7-11-15)19(21)23-16-12-8-5-9-13-16/h3-14,17H,1H2,2H3.
What are the key properties of diphenyl 2-but-3-en-2-ylpropanedioate?
diphenyl 2-but-3-en-2-ylpropanedioate has a molecular weight of 310.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 2-but-3-en-2-ylpropanedioate is sourced from PubChem (CID 171777600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).