3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid

C12H11F2NO4 — CID 79887511

IUPAC3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
SMILESNC(=O)CCOc1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C12H11F2NO4/c13-8-5-7(1-2-11(17)18)6-9(14)12(8)19-4-3-10(15)16/h1-2,5-6H,3-4H2,(H2,15,16)(H,17,18)
InChIKeyPYTINJFGMFUHML-UHFFFAOYSA-N
MW271.22 g/mol
LogP1.32
Rot. Bonds6

About 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid

3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 79887511) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
PubChem CID79887511
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid
SMILESNC(=O)CCOc1c(F)cc(C=CC(=O)O)cc1F
InChIInChI=1S/C12H11F2NO4/c13-8-5-7(1-2-11(17)18)6-9(14)12(8)19-4-3-10(15)16/h1-2,5-6H,3-4H2,(H2,15,16)(H,17,18)
InChIKeyPYTINJFGMFUHML-UHFFFAOYSA-N
XLogP1.32
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic 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

(E)-3-[4-(3-amino-3-oxopropoxy)-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 43516859
3-[2,6-difluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 79888639
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[4-[2-(ethylamino)-2-oxoethoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79887974
3-[3,5-difluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881574
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581
3-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881568
3-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881579
3-[3,5-difluoro-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 79881875
3-(2,4-difluoro-6-sulfamoylphenoxy)propanamide
CID 82919002
3-[3,5-difluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 79881578

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid (CID 79887511) is 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid is NC(=O)CCOc1c(F)cc(C=CC(=O)O)cc1F.
What is the InChIKey of 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid?
The InChIKey is PYTINJFGMFUHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c13-8-5-7(1-2-11(17)18)6-9(14)12(8)19-4-3-10(15)16/h1-2,5-6H,3-4H2,(H2,15,16)(H,17,18).
What are the key properties of 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid?
3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 271.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-amino-3-oxopropoxy)-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79887511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).