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

C22H24O5 — CID 118714860

IUPAC(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCCCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C22H24O5/c1-2-3-15-26-20-16-18(10-13-21(23)24)9-12-19(20)27-22(25)14-11-17-7-5-4-6-8-17/h4-10,12-13,16H,2-3,11,14-15H2,1H3,(H,23,24)/b13-10+
InChIKeyXZHJUGBAGVOATG-JLHYYAGUSA-N
MW368.43 g/mol
LogP4.50
Rot. Bonds10

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

(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (PubChem CID 118714860) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
PubChem CID118714860
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCCCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C22H24O5/c1-2-3-15-26-20-16-18(10-13-21(23)24)9-12-19(20)27-22(25)14-11-17-7-5-4-6-8-17/h4-10,12-13,16H,2-3,11,14-15H2,1H3,(H,23,24)/b13-10+
InChIKeyXZHJUGBAGVOATG-JLHYYAGUSA-N
XLogP4.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (CID 118714860) is (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is CCCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is XZHJUGBAGVOATG-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H24O5/c1-2-3-15-26-20-16-18(10-13-21(23)24)9-12-19(20)27-22(25)14-11-17-7-5-4-6-8-17/h4-10,12-13,16H,2-3,11,14-15H2,1H3,(H,23,24)/b13-10+.
What are the key properties of (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 368.43 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-butoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118714860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).