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

C24H27NO3 — CID 135304531

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-18(2)11-14-21-17-20(13-16-24(27)28)12-15-22(21)25-23(26)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-13,15-17H,6,9-10,14H2,1-2H3,(H,25,26)(H,27,28)/b16-13+
InChIKeyXBOZIXOUBAFKSS-DTQAZKPQSA-N
MW377.48 g/mol
LogP5.25
Rot. Bonds9

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

(E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 135304531) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid
PubChem CID135304531
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCCc1ccccc1
InChIInChI=1S/C24H27NO3/c1-18(2)11-14-21-17-20(13-16-24(27)28)12-15-22(21)25-23(26)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-13,15-17H,6,9-10,14H2,1-2H3,(H,25,26)(H,27,28)/b16-13+
InChIKeyXBOZIXOUBAFKSS-DTQAZKPQSA-N
XLogP5.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid (CID 135304531) is (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCCc1ccccc1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is XBOZIXOUBAFKSS-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H27NO3/c1-18(2)11-14-21-17-20(13-16-24(27)28)12-15-22(21)25-23(26)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-13,15-17H,6,9-10,14H2,1-2H3,(H,25,26)(H,27,28)/b16-13+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 377.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-methylbut-2-enyl)-4-(4-phenylbutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).