(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate

C19H20O2 — CID 795386

IUPAC(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H20O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-14H,1-3H3/b12-10+
InChIKeyVTMBHZWFGHDKAI-ZRDIBKRKSA-N
MW280.37 g/mol
LogP4.74
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate

(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 795386) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
PubChem CID795386
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C19H20O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-14H,1-3H3/b12-10+
InChIKeyVTMBHZWFGHDKAI-ZRDIBKRKSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate (CID 795386) is (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate is Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is VTMBHZWFGHDKAI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H20O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-14H,1-3H3/b12-10+.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
(5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 280.37 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 795386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).