4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid

C17H15FN2O3 — CID 108906209

IUPAC4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(N/C=C/c1cccc(F)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FN2O3/c18-15-3-1-2-12(10-15)8-9-19-17(23)20-11-13-4-6-14(7-5-13)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b9-8+
InChIKeyJOKLZGAUKMLRGD-CMDGGOBGSA-N
MW314.32 g/mol
LogP2.99
Rot. Bonds5

About 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid

4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 108906209) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
PubChem CID108906209
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
SMILESO=C(N/C=C/c1cccc(F)c1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15FN2O3/c18-15-3-1-2-12(10-15)8-9-19-17(23)20-11-13-4-6-14(7-5-13)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b9-8+
InChIKeyJOKLZGAUKMLRGD-CMDGGOBGSA-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

1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[(4-methylphenyl)methyl]urea
CID 108906179
4-[[[(E)-2-(2-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid
CID 108904347
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
2-[4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]phenyl]acetic acid
CID 108906208
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(pyridin-2-ylmethyl)urea
CID 108906181
1-[(E)-2-(3-bromophenyl)ethenyl]-3-[(4-bromophenyl)methyl]urea
CID 108907130
1-[(4-aminophenyl)methyl]-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]urea
CID 121264646
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
1-[(4-bromophenyl)methyl]-3-[(E)-2-(3-methylphenyl)ethenyl]urea
CID 108905638
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108906290
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906104

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid (CID 108906209) is 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid is O=C(N/C=C/c1cccc(F)c1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is JOKLZGAUKMLRGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15FN2O3/c18-15-3-1-2-12(10-15)8-9-19-17(23)20-11-13-4-6-14(7-5-13)16(21)22/h1-10H,11H2,(H,21,22)(H2,19,20,23)/b9-8+.
What are the key properties of 4-[[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid?
4-[[[(E)-2-(3-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-(3-fluorophenyl)ethenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 108906209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).