2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid

C16H13F2NO4 — CID 127264815

IUPAC2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
SMILESCc1ccc(C=CC(=O)NC(C(=O)O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H13F2NO4/c1-9-2-4-11(23-9)5-7-14(20)19-15(16(21)22)10-3-6-12(17)13(18)8-10/h2-8,15H,1H3,(H,19,20)(H,21,22)
InChIKeyRTOMQDNCOAPQOX-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.82
Rot. Bonds5

About 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid

2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid (PubChem CID 127264815) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
PubChem CID127264815
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid
SMILESCc1ccc(C=CC(=O)NC(C(=O)O)c2ccc(F)c(F)c2)o1
InChIInChI=1S/C16H13F2NO4/c1-9-2-4-11(23-9)5-7-14(20)19-15(16(21)22)10-3-6-12(17)13(18)8-10/h2-8,15H,1H3,(H,19,20)(H,21,22)
InChIKeyRTOMQDNCOAPQOX-UHFFFAOYSA-N
XLogP2.82
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 896719
(E)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 110281790
2-cyclohexyl-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]acetic acid
CID 61015151
2-fluoro-4-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 103791438
(E)-3-(2,6-dichlorophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841512
(E)-3-(2-bromophenyl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 78841511
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 103597755
N-(4-bromo-2-fluorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 887928
(E)-N-(3,5-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 923459
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
N-heptan-2-yl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 5059755

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid (CID 127264815) is 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid is Cc1ccc(C=CC(=O)NC(C(=O)O)c2ccc(F)c(F)c2)o1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid?
The InChIKey is RTOMQDNCOAPQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c1-9-2-4-11(23-9)5-7-14(20)19-15(16(21)22)10-3-6-12(17)13(18)8-10/h2-8,15H,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid?
2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid has a molecular weight of 321.28 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]acetic acid is sourced from PubChem (CID 127264815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).