3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C17H14FNO4 — CID 68605801

IUPAC3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(NC(=Cc1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14FNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21)
InChIKeyNUSKEHZFUZVVLD-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.18
Rot. Bonds5

About 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 68605801) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
PubChem CID68605801
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
SMILESO=C(NC(=Cc1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14FNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21)
InChIKeyNUSKEHZFUZVVLD-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The IUPAC name of 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 68605801) is 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The canonical SMILES for 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is O=C(NC(=Cc1ccccc1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
The InChIKey is NUSKEHZFUZVVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-14-9-5-4-8-13(14)10-15(16(20)21)19-17(22)23-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?
3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 315.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 68605801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).