tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate

C19H19ClO2 — CID 131738615

IUPACtert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C19H19ClO2/c1-19(2,3)22-18(21)12-10-15-9-11-16(20)13-17(15)14-7-5-4-6-8-14/h4-13H,1-3H3/b12-10+
InChIKeySXAQCOVRJZTZNG-ZRDIBKRKSA-N
MW314.81 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate

tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate (PubChem CID 131738615) has the molecular formula C19H19ClO2 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate
PubChem CID131738615
Molecular FormulaC19H19ClO2
Molecular Weight314.81 g/mol
Exact Mass314.11
IUPAC Nametert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C19H19ClO2/c1-19(2,3)22-18(21)12-10-15-9-11-16(20)13-17(15)14-7-5-4-6-8-14/h4-13H,1-3H3/b12-10+
InChIKeySXAQCOVRJZTZNG-ZRDIBKRKSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.81
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate (CID 131738615) is tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate?
The InChIKey is SXAQCOVRJZTZNG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H19ClO2/c1-19(2,3)22-18(21)12-10-15-9-11-16(20)13-17(15)14-7-5-4-6-8-14/h4-13H,1-3H3/b12-10+.
What are the key properties of tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate?
tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate has a molecular weight of 314.81 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(4-chloro-2-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 131738615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).