naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C21H15NO3 — CID 91024551

IUPACnaphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H15NO3/c1-24-19-9-6-15(7-10-19)12-18(14-22)21(23)25-20-11-8-16-4-2-3-5-17(16)13-20/h2-13H,1H3
InChIKeyGQFZRFFWAXUUNZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.36
Rot. Bonds4

About naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate

naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 91024551) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID91024551
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Namenaphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=C(C#N)C(=O)Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H15NO3/c1-24-19-9-6-15(7-10-19)12-18(14-22)21(23)25-20-11-8-16-4-2-3-5-17(16)13-20/h2-13H,1H3
InChIKeyGQFZRFFWAXUUNZ-UHFFFAOYSA-N
XLogP4.36
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
[3-(benzylcarbamoyl)-2-oxochromen-7-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 19185499
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
ethyl (E)-2-cyano-3-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 19195283
[2-(2-chlorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506291

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 91024551) is naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=C(C#N)C(=O)Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is GQFZRFFWAXUUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-24-19-9-6-15(7-10-19)12-18(14-22)21(23)25-20-11-8-16-4-2-3-5-17(16)13-20/h2-13H,1H3.
What are the key properties of naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 329.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).