(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid

C23H24O4 — CID 135304958

IUPAC(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIInChI=1S/C23H24O4/c1-17(2)8-12-20-13-9-19(10-14-22(24)25)16-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
InChIKeyZDAFNOSGSMUQEY-GXDHUFHOSA-N
MW364.44 g/mol
LogP4.83
Rot. Bonds8

About (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid

(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (PubChem CID 135304958) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
PubChem CID135304958
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIInChI=1S/C23H24O4/c1-17(2)8-12-20-13-9-19(10-14-22(24)25)16-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+
InChIKeyZDAFNOSGSMUQEY-GXDHUFHOSA-N
XLogP4.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (CID 135304958) is (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is CC(C)=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is ZDAFNOSGSMUQEY-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H24O4/c1-17(2)8-12-20-13-9-19(10-14-22(24)25)16-21(20)27-23(26)15-11-18-6-4-3-5-7-18/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,24,25)/b14-10+.
What are the key properties of (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 364.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylbut-2-enyl)-3-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).