3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

C13H14FNO3 — CID 56993438

IUPAC3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESCc1cccc(C=CCONC(=CF)C(=O)O)c1
InChIInChI=1S/C13H14FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17)
InChIKeyGGZLOUWDYFRXKF-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.42
Rot. Bonds6

About 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid

3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56993438) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56993438
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESCc1cccc(C=CCONC(=CF)C(=O)O)c1
InChIInChI=1S/C13H14FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17)
InChIKeyGGZLOUWDYFRXKF-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenyldehydroalanine
CID 5702627
2-Amino-3-phenyl-2-propenoic Acid
CID 193432
Styryldehydroalanine
CID 6443639
2-[3-(4-Fluorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56618313
3-Fluoro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56634144
2-[3-[3-(Trifluoromethyl)phenyl]prop-2-enoxyamino]prop-2-enoic acid
CID 56636125
3-Fluoro-2-(3-phenylpropoxyamino)prop-2-enoic acid
CID 57006862
2-[1-[3-(Trifluoromethyl)phenyl]prop-1-en-2-ylamino]oxyacetic acid
CID 57073008
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
3-Fluoro-2-[3-(3-methylphenyl)propoxyamino]prop-2-enoic acid
CID 57228540
2-[3-[3-(Trifluoromethyl)phenyl]propoxyamino]prop-2-enoic acid
CID 57270717
Methyl 3-(2,6-difluorophenyl)-2-(methoxyamino)prop-2-enoate
CID 57291923

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56993438) is 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is Cc1cccc(C=CCONC(=CF)C(=O)O)c1.
What is the InChIKey of 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is GGZLOUWDYFRXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-10-4-2-5-11(8-10)6-3-7-18-15-12(9-14)13(16)17/h2-6,8-9,15H,7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid?
3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 251.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[3-(3-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56993438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).