2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid

C24H28FNO5 — CID 70248081

IUPAC2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(/C)c1ccc(OC(C)c2ccc(F)cc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H28FNO5/c1-5-26(6-2)23(27)13-16(3)19-9-12-21(22(14-19)30-15-24(28)29)31-17(4)18-7-10-20(25)11-8-18/h7-14,17H,5-6,15H2,1-4H3,(H,28,29)/b16-13-
InChIKeyDHJFXNZJOXDCDK-SSZFMOIBSA-N
MW429.49 g/mol
LogP4.70
Rot. Bonds10

About 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid

2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid (PubChem CID 70248081) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
PubChem CID70248081
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
SMILESCCN(CC)C(=O)/C=C(/C)c1ccc(OC(C)c2ccc(F)cc2)c(OCC(=O)O)c1
InChIInChI=1S/C24H28FNO5/c1-5-26(6-2)23(27)13-16(3)19-9-12-21(22(14-19)30-15-24(28)29)31-17(4)18-7-10-20(25)11-8-18/h7-14,17H,5-6,15H2,1-4H3,(H,28,29)/b16-13-
InChIKeyDHJFXNZJOXDCDK-SSZFMOIBSA-N
XLogP4.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[(1S)-1-phenylethoxy]phenyl]acetic acid
CID 54525383
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
(E)-N,N-diethyl-3-[3-(3-hydroxypropyl)-4-(1-phenylethoxy)phenyl]but-2-enamide
CID 86757415
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-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[2-ethoxy-4-[1-(4-fluorophenyl)ethyl-methylcarbamoyl]phenoxy]acetic acid
CID 119179923
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 11089222
2-[2-(carboxymethoxy)-4-propan-2-ylphenoxy]acetic acid
CID 20697686
(Z)-N-[2-(diethylamino)-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
CID 51095604
3-[3,4-bis(difluoromethoxy)phenyl]but-2-enoic acid
CID 66604449
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 46647606

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid (CID 70248081) is 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid is CCN(CC)C(=O)/C=C(/C)c1ccc(OC(C)c2ccc(F)cc2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid?
The InChIKey is DHJFXNZJOXDCDK-SSZFMOIBSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-5-26(6-2)23(27)13-16(3)19-9-12-21(22(14-19)30-15-24(28)29)31-17(4)18-7-10-20(25)11-8-18/h7-14,17H,5-6,15H2,1-4H3,(H,28,29)/b16-13-.
What are the key properties of 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid?
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid has a molecular weight of 429.49 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 70248081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).