methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate

C18H18O3 — CID 139785095

IUPACmethyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C(/C)c1ccc2ccccc2c1)OC
InChIInChI=1S/C18H18O3/c1-13(8-11-17(20-2)18(19)21-3)15-10-9-14-6-4-5-7-16(14)12-15/h4-12H,1-3H3/b13-8+,17-11+
InChIKeyHXLFUBYDOUBHHT-GVIPYJQZSA-N
MW282.34 g/mol
LogP3.95
Rot. Bonds4

About methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate

methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate (PubChem CID 139785095) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate
PubChem CID139785095
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate
SMILESCOC(=O)/C(=C\C=C(/C)c1ccc2ccccc2c1)OC
InChIInChI=1S/C18H18O3/c1-13(8-11-17(20-2)18(19)21-3)15-10-9-14-6-4-5-7-16(14)12-15/h4-12H,1-3H3/b13-8+,17-11+
InChIKeyHXLFUBYDOUBHHT-GVIPYJQZSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2E,4E,6Z)-3-methyl-7-naphthalen-2-ylocta-2,4,6-trienoate
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methyl 3-(4-methylphenyl)-2-naphthalen-2-ylprop-2-enoate
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2-(1-phenoxyprop-1-en-2-yl)naphthalene
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2-methoxy-1-naphthalen-2-ylpropan-1-one
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(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
2-[(E)-1-nitroprop-1-en-2-yl]naphthalene
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CID 173494224

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate (CID 139785095) is methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate is COC(=O)/C(=C\C=C(/C)c1ccc2ccccc2c1)OC.
What is the InChIKey of methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate?
The InChIKey is HXLFUBYDOUBHHT-GVIPYJQZSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(8-11-17(20-2)18(19)21-3)15-10-9-14-6-4-5-7-16(14)12-15/h4-12H,1-3H3/b13-8+,17-11+.
What are the key properties of methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate?
methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate has a molecular weight of 282.34 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-methoxy-5-naphthalen-2-ylhexa-2,4-dienoate is sourced from PubChem (CID 139785095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).