2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid

C24H29NO4 — CID 54525383

IUPAC2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
SMILESCCN(CC)C(=O)C=C(C)c1ccc(O[C@@H](C)c2ccccc2)c(CC(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-5-25(6-2)23(26)14-17(3)20-12-13-22(21(15-20)16-24(27)28)29-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyYSTJLGVOFZOMFL-SFHVURJKSA-N
MW395.50 g/mol
LogP4.73
Rot. Bonds9

About 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid

2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid (PubChem CID 54525383) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
PubChem CID54525383
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
SMILESCCN(CC)C(=O)C=C(C)c1ccc(O[C@@H](C)c2ccccc2)c(CC(=O)O)c1
InChIInChI=1S/C24H29NO4/c1-5-25(6-2)23(26)14-17(3)20-12-13-22(21(15-20)16-24(27)28)29-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/t18-/m0/s1
InChIKeyYSTJLGVOFZOMFL-SFHVURJKSA-N
XLogP4.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.73
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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Related Compounds

(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
CID 86757415
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
3-amino-N,N-dimethyl-4-(1-phenylethoxy)benzamide
CID 82993190
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
(E)-N,N-diethyl-4-phenylpent-2-enamide
CID 12032852
2-[2-[(1S)-1-[3-[3-(aminomethyl)phenyl]phenyl]ethoxy]phenyl]acetic acid
CID 125465818
4-amino-N,N-dimethyl-3-(1-phenylethoxy)benzamide
CID 63358467
N-ethyl-N-(3-methyl-2-oxo-1-phenylbutyl)acetamide
CID 58403911
2-[2-(1-phenylethoxy)phenyl]ethanol
CID 107713134

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid?
The IUPAC name of 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid (CID 54525383) is 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid is CCN(CC)C(=O)C=C(C)c1ccc(O[C@@H](C)c2ccccc2)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid?
The InChIKey is YSTJLGVOFZOMFL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29NO4/c1-5-25(6-2)23(26)14-17(3)20-12-13-22(21(15-20)16-24(27)28)29-18(4)19-10-8-7-9-11-19/h7-15,18H,5-6,16H2,1-4H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid?
2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid has a molecular weight of 395.50 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid is sourced from PubChem (CID 54525383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).