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

C23H25NO3 — CID 135304528

IUPAC(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C23H25NO3/c1-17(2)8-12-20-16-19(11-15-23(26)27)9-13-21(20)24-22(25)14-10-18-6-4-3-5-7-18/h3-9,11,13,15-16H,10,12,14H2,1-2H3,(H,24,25)(H,26,27)/b15-11+
InChIKeyYBXLQOBTRHFZQO-RVDMUPIBSA-N
MW363.46 g/mol
LogP4.86
Rot. Bonds8

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

(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 135304528) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID135304528
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C23H25NO3/c1-17(2)8-12-20-16-19(11-15-23(26)27)9-13-21(20)24-22(25)14-10-18-6-4-3-5-7-18/h3-9,11,13,15-16H,10,12,14H2,1-2H3,(H,24,25)(H,26,27)/b15-11+
InChIKeyYBXLQOBTRHFZQO-RVDMUPIBSA-N
XLogP4.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.86
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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3-[4-[(4-~{Tert}-butylphenyl)carbonylamino]phenyl]propanoic acid
CID 17341936
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CID 17865255

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid (CID 135304528) is (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid is CC(C)=CCc1cc(/C=C/C(=O)O)ccc1NC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is YBXLQOBTRHFZQO-RVDMUPIBSA-N. The full InChI is InChI=1S/C23H25NO3/c1-17(2)8-12-20-16-19(11-15-23(26)27)9-13-21(20)24-22(25)14-10-18-6-4-3-5-7-18/h3-9,11,13,15-16H,10,12,14H2,1-2H3,(H,24,25)(H,26,27)/b15-11+.
What are the key properties of (E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 363.46 g/mol, XLogP of 4.86, 8 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-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).