3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid

C20H13NO2 — CID 175810262

IUPAC3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid
SMILESN#CC(=C(C(=O)O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H13NO2/c21-13-18(15-7-2-1-3-8-15)19(20(22)23)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,(H,22,23)
InChIKeyYPSPOVWMLAKBMC-UHFFFAOYSA-N
MW299.33 g/mol
LogP4.36
Rot. Bonds3

About 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid

3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid (PubChem CID 175810262) has the molecular formula C20H13NO2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid
PubChem CID175810262
Molecular FormulaC20H13NO2
Molecular Weight299.33 g/mol
Exact Mass299.09
IUPAC Name3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid
SMILESN#CC(=C(C(=O)O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C20H13NO2/c21-13-18(15-7-2-1-3-8-15)19(20(22)23)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,(H,22,23)
InChIKeyYPSPOVWMLAKBMC-UHFFFAOYSA-N
XLogP4.36
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid?
The IUPAC name of 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid (CID 175810262) is 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid is N#CC(=C(C(=O)O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid?
The InChIKey is YPSPOVWMLAKBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2/c21-13-18(15-7-2-1-3-8-15)19(20(22)23)17-11-10-14-6-4-5-9-16(14)12-17/h1-12H,(H,22,23).
What are the key properties of 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid?
3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid is sourced from PubChem (CID 175810262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).