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

C22H22O5 — CID 118714863

IUPAC(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C22H22O5/c1-16(2)15-26-20-14-18(9-12-21(23)24)8-11-19(20)27-22(25)13-10-17-6-4-3-5-7-17/h3-9,11-12,14H,1,10,13,15H2,2H3,(H,23,24)/b12-9+
InChIKeyGHZXRPDRESSQBQ-FMIVXFBMSA-N
MW366.41 g/mol
LogP4.28
Rot. Bonds9

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

(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (PubChem CID 118714863) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
PubChem CID118714863
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESC=C(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C22H22O5/c1-16(2)15-26-20-14-18(9-12-21(23)24)8-11-19(20)27-22(25)13-10-17-6-4-3-5-7-17/h3-9,11-12,14H,1,10,13,15H2,2H3,(H,23,24)/b12-9+
InChIKeyGHZXRPDRESSQBQ-FMIVXFBMSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (CID 118714863) is (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is C=C(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is GHZXRPDRESSQBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H22O5/c1-16(2)15-26-20-14-18(9-12-21(23)24)8-11-19(20)27-22(25)13-10-17-6-4-3-5-7-17/h3-9,11-12,14H,1,10,13,15H2,2H3,(H,23,24)/b12-9+.
What are the key properties of (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 366.41 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methylprop-2-enoxy)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118714863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).