4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid

C17H15FN2O3 — CID 108904347

IUPAC4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(N/C=C/c1ccccc1F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FN2O3/c18-15-4-2-1-3-13(15)9-10-19-17(23)20-11-12-5-7-14(8-6-12)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b10-9+
InChIKeyCCDNOBFSOMAMMQ-MDZDMXLPSA-N
MW314.32 g/mol
LogP2.99
Rot. Bonds5

About 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid

4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 108904347) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
PubChem CID108904347
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(N/C=C/c1ccccc1F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FN2O3/c18-15-4-2-1-3-13(15)9-10-19-17(23)20-11-12-5-7-14(8-6-12)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b10-9+
InChIKeyCCDNOBFSOMAMMQ-MDZDMXLPSA-N
XLogP2.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108906209
1-ethyl-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904341
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
1-[(4-fluorophenyl)methyl]-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903690
1-[(E)-2-(2-fluorophenyl)ethenyl]-3-[(2-methylphenyl)methyl]urea
CID 108904515
1-benzyl-3-[(E)-2-(2-bromophenyl)ethenyl]urea
CID 108905000
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(E)-2-(2-fluorophenyl)ethenyl]urea
CID 108904241
1-benzyl-3-[2-(furan-2-yl)ethenyl]urea
CID 4262431
1-[(E)-2-(2-chlorophenyl)ethenyl]-3-[(3-fluorophenyl)methyl]urea
CID 108904890

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid (CID 108904347) is 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid is O=C(N/C=C/c1ccccc1F)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is CCDNOBFSOMAMMQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-15-4-2-1-3-13(15)9-10-19-17(23)20-11-12-5-7-14(8-6-12)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b10-9+.
What are the key properties of 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 314.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108904347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).