ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid

C28H24O4 — CID 162045658

IUPACethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2ccccc12.C=C(C(=O)OCC)c1cccc2ccccc12
InChIInChI=1S/C15H14O2.C13H10O2/c1-3-17-15(16)11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h4-10H,2-3H2,1H3;2-8H,1H2,(H,14,15)
InChIKeyYXVUMOMPTWMXQZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.35
Rot. Bonds5

About ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid

ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid (PubChem CID 162045658) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
PubChem CID162045658
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Nameethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid
SMILESC=C(C(=O)O)c1cccc2ccccc12.C=C(C(=O)OCC)c1cccc2ccccc12
InChIInChI=1S/C15H14O2.C13H10O2/c1-3-17-15(16)11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h4-10H,2-3H2,1H3;2-8H,1H2,(H,14,15)
InChIKeyYXVUMOMPTWMXQZ-UHFFFAOYSA-N
XLogP6.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylideneethyl 2-naphthalen-1-ylprop-2-enoate
CID 90865216
ethyl 2-amino-3,3-dinaphthalen-1-ylprop-2-enoate
CID 175236588
ethyl 2-(2-iodophenyl)prop-2-enoate
CID 131700037
ethyl 2-(4-formylnaphthalen-1-yl)prop-2-enoate
CID 87417238
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-methylprop-2-enoate;phthalic acid
CID 66831473
2-[8-(1-carboxyethenyl)naphthalen-2-yl]prop-2-enoic acid
CID 54252179
2,2-diethoxy-1-naphthalen-1-ylethanone
CID 79495258
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
ethyl chrysene-1-carboxylate
CID 86251232
2-methylprop-2-enyl naphthalene-1-carboxylate
CID 22594823

Frequently Asked Questions

What is the IUPAC name of ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid?
The IUPAC name of ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid (CID 162045658) is ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid.
What is the SMILES notation for ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid?
The canonical SMILES for ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid is C=C(C(=O)O)c1cccc2ccccc12.C=C(C(=O)OCC)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid?
The InChIKey is YXVUMOMPTWMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C13H10O2/c1-3-17-15(16)11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h4-10H,2-3H2,1H3;2-8H,1H2,(H,14,15).
What are the key properties of ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid?
ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid has a molecular weight of 424.50 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-naphthalen-1-ylprop-2-enoate;2-naphthalen-1-ylprop-2-enoic acid is sourced from PubChem (CID 162045658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).