2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid

C24H29NO4 — CID 11794998

IUPAC2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(CCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-4-25(5-2)23(26)15-18(3)21-14-13-20(22(16-21)29-17-24(27)28)12-11-19-9-7-6-8-10-19/h6-10,13-16H,4-5,11-12,17H2,1-3H3,(H,27,28)/b18-15+
InChIKeyORGRXDMXYXUCAJ-OBGWFSINSA-N
MW395.50 g/mol
LogP4.21
Rot. Bonds10

About 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid

2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid (PubChem CID 11794998) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid
PubChem CID11794998
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(\C)c1ccc(CCc2ccccc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-4-25(5-2)23(26)15-18(3)21-14-13-20(22(16-21)29-17-24(27)28)12-11-19-9-7-6-8-10-19/h6-10,13-16H,4-5,11-12,17H2,1-3H3,(H,27,28)/b18-15+
InChIKeyORGRXDMXYXUCAJ-OBGWFSINSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.21
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 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid?
The IUPAC name of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid (CID 11794998) is 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid is CCN(CC)C(=O)/C=C(\C)c1ccc(CCc2ccccc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid?
The InChIKey is ORGRXDMXYXUCAJ-OBGWFSINSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-25(5-2)23(26)15-18(3)21-14-13-20(22(16-21)29-17-24(27)28)12-11-19-9-7-6-8-10-19/h6-10,13-16H,4-5,11-12,17H2,1-3H3,(H,27,28)/b18-15+.
What are the key properties of 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid?
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethyl)phenoxy]acetic acid is sourced from PubChem (CID 11794998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).