propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate

C19H18O3 — CID 155534415

IUPACpropan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
SMILESCC(C)OC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-14(2)22-19(21)13-12-18(20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3/b13-12+
InChIKeyDPLHBBVPSCLOQD-OUKQBFOZSA-N
MW294.35 g/mol
LogP4.04
Rot. Bonds5

About propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate

propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate (PubChem CID 155534415) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
PubChem CID155534415
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Namepropan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate
SMILESCC(C)OC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-14(2)22-19(21)13-12-18(20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3/b13-12+
InChIKeyDPLHBBVPSCLOQD-OUKQBFOZSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The IUPAC name of propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate (CID 155534415) is propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The canonical SMILES for propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate is CC(C)OC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
The InChIKey is DPLHBBVPSCLOQD-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H18O3/c1-14(2)22-19(21)13-12-18(20)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3/b13-12+.
What are the key properties of propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate?
propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate has a molecular weight of 294.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-4-oxo-4-(4-phenylphenyl)but-2-enoate is sourced from PubChem (CID 155534415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).