3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid

C18H16N2O3 — CID 90387097

IUPAC3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NC(C#N)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13(11-18(21)22)20-16(12-19)15-9-5-6-10-17(15)23-14-7-3-2-4-8-14/h2-11,16,20H,1H3,(H,21,22)
InChIKeyKSWKIVRBPSVTOM-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.62
Rot. Bonds6

About 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid

3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid (PubChem CID 90387097) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid
PubChem CID90387097
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)NC(C#N)c1ccccc1Oc1ccccc1
InChIInChI=1S/C18H16N2O3/c1-13(11-18(21)22)20-16(12-19)15-9-5-6-10-17(15)23-14-7-3-2-4-8-14/h2-11,16,20H,1H3,(H,21,22)
InChIKeyKSWKIVRBPSVTOM-UHFFFAOYSA-N
XLogP3.62
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[cyano-(2-methoxyphenyl)methyl]propanamide
CID 56687193
N-[cyano-(2-methoxyphenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 111464535
(2R)-2-amino-2-(2-phenoxyphenyl)acetonitrile
CID 129373301
N-[cyano-(2-methoxyphenyl)methyl]-2-phenylmethoxyacetamide
CID 56785344
N-[(R)-cyano-(2-methoxyphenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 96549376
1-phenoxy-2-[1-(2-phenoxyphenyl)ethyl]benzene
CID 139761762
cis-(1S,2R)-N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 124840237
N'-[1-(2-phenoxyphenyl)ethyl]-N-phenyloxamide
CID 86878935
N-[(R)-cyano-(2-methoxyphenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 100615787
3-[[(1S)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
CID 70562068
1-cyclopropyl-1-ethyl-3-[1-(2-phenoxyphenyl)ethyl]urea
CID 86881053
(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 96528500

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid?
The IUPAC name of 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid (CID 90387097) is 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid?
The canonical SMILES for 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid is CC(=CC(=O)O)NC(C#N)c1ccccc1Oc1ccccc1.
What is the InChIKey of 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid?
The InChIKey is KSWKIVRBPSVTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13(11-18(21)22)20-16(12-19)15-9-5-6-10-17(15)23-14-7-3-2-4-8-14/h2-11,16,20H,1H3,(H,21,22).
What are the key properties of 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid?
3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid has a molecular weight of 308.34 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(2-phenoxyphenyl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 90387097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).