ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate

C16H14O3 — CID 87417238

IUPACethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C16H14O3/c1-3-19-16(18)11(2)13-9-8-12(10-17)14-6-4-5-7-15(13)14/h4-10H,2-3H2,1H3
InChIKeyQMRQQINGWNGCNS-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate

ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate (PubChem CID 87417238) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
PubChem CID87417238
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Nameethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC)c1ccc(C=O)c2ccccc12
InChIInChI=1S/C16H14O3/c1-3-19-16(18)11(2)13-9-8-12(10-17)14-6-4-5-7-15(13)14/h4-10H,2-3H2,1H3
InChIKeyQMRQQINGWNGCNS-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
CID 162045658
diethyl 2-(naphthalen-1-ylmethylidene)propanedioate;naphthalene-1-carbaldehyde
CID 161000803
methyl 4-formylnaphthalene-1-carboxylate
CID 10330854
ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
ethyl 2-phenylprop-2-enoate;2-methylprop-2-enoic acid
CID 70039514
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl (2E)-2-[(2-formylphenyl)methylidene]butanoate
CID 57427552
diethyl 2-(1-phenylethenyl)pent-2-enedioate
CID 71383381
2-sulfanylideneethyl 2-naphthalen-1-ylprop-2-enoate
CID 90865216
ethyl 2-(5-formylfuran-2-yl)prop-2-enoate
CID 141152716
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate?
The IUPAC name of ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate (CID 87417238) is ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate is C=C(C(=O)OCC)c1ccc(C=O)c2ccccc12.
What is the InChIKey of ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate?
The InChIKey is QMRQQINGWNGCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-3-19-16(18)11(2)13-9-8-12(10-17)14-6-4-5-7-15(13)14/h4-10H,2-3H2,1H3.
What are the key properties of ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate?
ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate has a molecular weight of 254.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate is sourced from PubChem (CID 87417238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).