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

C24H27NO4 — CID 135304495

IUPAC(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-17(2)4-10-20-11-5-19(9-15-24(27)28)16-22(20)25-23(26)14-8-18-6-12-21(29-3)13-7-18/h4-7,9,11-13,15-16H,8,10,14H2,1-3H3,(H,25,26)(H,27,28)/b15-9+
InChIKeyQZCNIPPNUYMMDD-OQLLNIDSSA-N
MW393.48 g/mol
LogP4.87
Rot. Bonds9

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

(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (PubChem CID 135304495) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
PubChem CID135304495
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1
InChIInChI=1S/C24H27NO4/c1-17(2)4-10-20-11-5-19(9-15-24(27)28)16-22(20)25-23(26)14-8-18-6-12-21(29-3)13-7-18/h4-7,9,11-13,15-16H,8,10,14H2,1-3H3,(H,25,26)(H,27,28)/b15-9+
InChIKeyQZCNIPPNUYMMDD-OQLLNIDSSA-N
XLogP4.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
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-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid (CID 135304495) is (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is COc1ccc(CCC(=O)Nc2cc(/C=C/C(=O)O)ccc2CC=C(C)C)cc1.
What is the InChIKey of (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
The InChIKey is QZCNIPPNUYMMDD-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17(2)4-10-20-11-5-19(9-15-24(27)28)16-22(20)25-23(26)14-8-18-6-12-21(29-3)13-7-18/h4-7,9,11-13,15-16H,8,10,14H2,1-3H3,(H,25,26)(H,27,28)/b15-9+.
What are the key properties of (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid has a molecular weight of 393.48 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-(4-methoxyphenyl)propanoylamino]-4-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).