4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid

C23H15NO3 — CID 2237577

IUPAC4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid
SMILESC#CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/b19-14-
InChIKeyDULVBNAETJEJFZ-RGEXLXHISA-N
MW353.38 g/mol
LogP4.61
Rot. Bonds5

About 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid

4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid (PubChem CID 2237577) has the molecular formula C23H15NO3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid
PubChem CID2237577
Molecular FormulaC23H15NO3
Molecular Weight353.38 g/mol
Exact Mass353.11
IUPAC Name4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid
SMILESC#CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/b19-14-
InChIKeyDULVBNAETJEJFZ-RGEXLXHISA-N
XLogP4.61
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid (CID 2237577) is 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid is C#CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid?
The InChIKey is DULVBNAETJEJFZ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H15NO3/c1-2-13-27-22-12-11-17-5-3-4-6-20(17)21(22)14-19(15-24)16-7-9-18(10-8-16)23(25)26/h1,3-12,14H,13H2,(H,25,26)/b19-14-.
What are the key properties of 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid?
4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(2-prop-2-ynoxynaphthalen-1-yl)ethenyl]benzoic acid is sourced from PubChem (CID 2237577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).