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

C23H25NO4 — CID 135304481

IUPAC(E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C23H25NO4/c1-16(2)3-9-19-10-4-18(8-14-23(27)28)15-21(19)24-22(26)13-7-17-5-11-20(25)12-6-17/h3-6,8,10-12,14-15,25H,7,9,13H2,1-2H3,(H,24,26)(H,27,28)/b14-8+
InChIKeyJZIHAEYWABPPTA-RIYZIHGNSA-N
MW379.46 g/mol
LogP4.57
Rot. Bonds8

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

(E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304481) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304481
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name(E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(O)cc1
InChIInChI=1S/C23H25NO4/c1-16(2)3-9-19-10-4-18(8-14-23(27)28)15-21(19)24-22(26)13-7-17-5-11-20(25)12-6-17/h3-6,8,10-12,14-15,25H,7,9,13H2,1-2H3,(H,24,26)(H,27,28)/b14-8+
InChIKeyJZIHAEYWABPPTA-RIYZIHGNSA-N
XLogP4.57
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304481) is (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is CC(C)=CCc1ccc(/C=C/C(=O)O)cc1NC(=O)CCc1ccc(O)cc1.
What is the InChIKey of (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is JZIHAEYWABPPTA-RIYZIHGNSA-N. The full InChI is InChI=1S/C23H25NO4/c1-16(2)3-9-19-10-4-18(8-14-23(27)28)15-21(19)24-22(26)13-7-17-5-11-20(25)12-6-17/h3-6,8,10-12,14-15,25H,7,9,13H2,1-2H3,(H,24,26)(H,27,28)/b14-8+.
What are the key properties of (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(4-hydroxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).