ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate

C22H18O4 — CID 6234523

IUPACethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H18O4/c1-2-25-22(24)18-10-13-19(14-11-18)26-21(23)15-12-17-8-5-7-16-6-3-4-9-20(16)17/h3-15H,2H2,1H3/b15-12+
InChIKeyMRAHEINQMNVYSZ-NTCAYCPXSA-N
MW346.38 g/mol
LogP4.64
Rot. Bonds5

About ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate

ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate (PubChem CID 6234523) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
PubChem CID6234523
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Nameethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC(=O)/C=C/c2cccc3ccccc23)cc1
InChIInChI=1S/C22H18O4/c1-2-25-22(24)18-10-13-19(14-11-18)26-21(23)15-12-17-8-5-7-16-6-3-4-9-20(16)17/h3-15H,2H2,1H3/b15-12+
InChIKeyMRAHEINQMNVYSZ-NTCAYCPXSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233974
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
(4-propan-2-ylphenyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 6301876
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
benzyl 4-[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207652
propyl 4-[2-[2-[(E)-3-naphthalen-1-ylprop-2-enoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 6233056
benzyl 4-[(E)-3-(2-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 19207710
[2-(4-ethoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5178027
(4-acetylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8764069
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
ethyl 4-[[2-[(2Z)-2-(naphthalen-1-ylmethylidene)hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 94846550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate?
The IUPAC name of ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate (CID 6234523) is ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate.
What is the SMILES notation for ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate?
The canonical SMILES for ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate is CCOC(=O)c1ccc(OC(=O)/C=C/c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate?
The InChIKey is MRAHEINQMNVYSZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H18O4/c1-2-25-22(24)18-10-13-19(14-11-18)26-21(23)15-12-17-8-5-7-16-6-3-4-9-20(16)17/h3-15H,2H2,1H3/b15-12+.
What are the key properties of ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate?
ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate has a molecular weight of 346.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-naphthalen-1-ylprop-2-enoyl]oxybenzoate is sourced from PubChem (CID 6234523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).