ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate

C23H18N2O3 — CID 2094943

IUPACethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C23H18N2O3/c1-2-28-23(27)17-10-12-20(13-11-17)25-22(26)19(15-24)14-18-8-5-7-16-6-3-4-9-21(16)18/h3-14H,2H2,1H3,(H,25,26)/b19-14+
InChIKeyKEQFUDAIEVYHBL-XMHGGMMESA-N
MW370.41 g/mol
LogP4.56
Rot. Bonds5

About ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate

ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate (PubChem CID 2094943) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
PubChem CID2094943
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Nameethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C23H18N2O3/c1-2-28-23(27)17-10-12-20(13-11-17)25-22(26)19(15-24)14-18-8-5-7-16-6-3-4-9-21(16)18/h3-14H,2H2,1H3,(H,25,26)/b19-14+
InChIKeyKEQFUDAIEVYHBL-XMHGGMMESA-N
XLogP4.56
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
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'}

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Related Compounds

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propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
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CID 124534435
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate (CID 2094943) is ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)/C(C#N)=C/c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate?
The InChIKey is KEQFUDAIEVYHBL-XMHGGMMESA-N. The full InChI is InChI=1S/C23H18N2O3/c1-2-28-23(27)17-10-12-20(13-11-17)25-22(26)19(15-24)14-18-8-5-7-16-6-3-4-9-21(16)18/h3-14H,2H2,1H3,(H,25,26)/b19-14+.
What are the key properties of ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate?
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2094943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).