methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate

C19H19NO4 — CID 158483247

IUPACmethyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)CNC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H19NO4/c1-24-18(22)12-5-3-9-15(21)13-20-19(23)17-11-6-8-14-7-2-4-10-16(14)17/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,23)/b12-5+
InChIKeyPEVGLGRYJYFKNG-LFYBBSHMSA-N
MW325.36 g/mol
LogP2.65
Rot. Bonds7

About methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate

methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate (PubChem CID 158483247) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate
PubChem CID158483247
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate
SMILESCOC(=O)/C=C/CCC(=O)CNC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H19NO4/c1-24-18(22)12-5-3-9-15(21)13-20-19(23)17-11-6-8-14-7-2-4-10-16(14)17/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,23)/b12-5+
InChIKeyPEVGLGRYJYFKNG-LFYBBSHMSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl (E)-6-oxo-6-quinolin-8-ylhex-2-enoate
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N-[(E)-3-methylsulfonylprop-2-enyl]naphthalene-1-carboxamide
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ethane;N-ethylnaphthalene-1-carboxamide;propane
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methyl 3-(methylamino)-3-naphthalen-1-ylprop-2-enoate
CID 70419012
2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
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N-[11-(naphthalene-1-carbonylamino)undecyl]naphthalene-1-carboxamide
CID 137492009
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
N-[2-(4-methoxyphenyl)ethyl]naphthalene-1-carboxamide
CID 2231008
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CID 103153230

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate?
The IUPAC name of methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate (CID 158483247) is methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate?
The canonical SMILES for methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate is COC(=O)/C=C/CCC(=O)CNC(=O)c1cccc2ccccc12.
What is the InChIKey of methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate?
The InChIKey is PEVGLGRYJYFKNG-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H19NO4/c1-24-18(22)12-5-3-9-15(21)13-20-19(23)17-11-6-8-14-7-2-4-10-16(14)17/h2,4-8,10-12H,3,9,13H2,1H3,(H,20,23)/b12-5+.
What are the key properties of methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate?
methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate has a molecular weight of 325.36 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(naphthalene-1-carbonylamino)-6-oxohept-2-enoate is sourced from PubChem (CID 158483247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).