3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid

C25H31NO4 — CID 10692884

IUPAC3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCC(=O)O)c1
InChIInChI=1S/C25H31NO4/c1-5-26(6-2)24(27)16-18(3)21-12-14-23(22(17-21)13-15-25(28)29)30-19(4)20-10-8-7-9-11-20/h7-12,14,16-17,19H,5-6,13,15H2,1-4H3,(H,28,29)/b18-16+
InChIKeyPIZMCCZVZJVIPB-FBMGVBCBSA-N
MW409.53 g/mol
LogP5.12
Rot. Bonds10

About 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid

3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid (PubChem CID 10692884) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid
PubChem CID10692884
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCC(=O)O)c1
InChIInChI=1S/C25H31NO4/c1-5-26(6-2)24(27)16-18(3)21-12-14-23(22(17-21)13-15-25(28)29)30-19(4)20-10-8-7-9-11-20/h7-12,14,16-17,19H,5-6,13,15H2,1-4H3,(H,28,29)/b18-16+
InChIKeyPIZMCCZVZJVIPB-FBMGVBCBSA-N
XLogP5.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid (CID 10692884) is 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(OC(C)c2ccccc2)c(CCC(=O)O)c1.
What is the InChIKey of 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid?
The InChIKey is PIZMCCZVZJVIPB-FBMGVBCBSA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-26(6-2)24(27)16-18(3)21-12-14-23(22(17-21)13-15-25(28)29)30-19(4)20-10-8-7-9-11-20/h7-12,14,16-17,19H,5-6,13,15H2,1-4H3,(H,28,29)/b18-16+.
What are the key properties of 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid?
3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid has a molecular weight of 409.53 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(1-phenylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10692884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).