ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate

C21H23NO3 — CID 10382440

IUPACethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccccc1)c1cncc(C=O)c1
InChIInChI=1S/C21H23NO3/c1-2-25-21(24)12-8-4-7-11-20(18-9-5-3-6-10-18)19-13-17(16-23)14-22-15-19/h3,5-6,9-11,13-16H,2,4,7-8,12H2,1H3/b20-11+
InChIKeyMHGOMUWISPNYPH-RGVLZGJSSA-N
MW337.42 g/mol
LogP4.45
Rot. Bonds9

About ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate

ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate (PubChem CID 10382440) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate.

Molecular Properties

Compound Nameethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
PubChem CID10382440
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Nameethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate
SMILESCCOC(=O)CCCC/C=C(\c1ccccc1)c1cncc(C=O)c1
InChIInChI=1S/C21H23NO3/c1-2-25-21(24)12-8-4-7-11-20(18-9-5-3-6-10-18)19-13-17(16-23)14-22-15-19/h3,5-6,9-11,13-16H,2,4,7-8,12H2,1H3/b20-11+
InChIKeyMHGOMUWISPNYPH-RGVLZGJSSA-N
XLogP4.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-7-[3-[(4-formylphenyl)methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10411159
methyl 8,8-diphenyloct-7-enoate
CID 13104337
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
ethyl (E)-7-[3-[[4-(diethoxymethyl)phenyl]methoxy]phenyl]-7-pyridin-3-ylhept-6-enoate
CID 10324283
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
ethyl (E)-7-phenylhept-6-enoate
CID 134964924
ethyl (E)-8-phenyloct-7-enoate
CID 139263664
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
CID 10545186
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate?
The IUPAC name of ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate (CID 10382440) is ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate.
What is the SMILES notation for ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate?
The canonical SMILES for ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate is CCOC(=O)CCCC/C=C(\c1ccccc1)c1cncc(C=O)c1.
What is the InChIKey of ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate?
The InChIKey is MHGOMUWISPNYPH-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H23NO3/c1-2-25-21(24)12-8-4-7-11-20(18-9-5-3-6-10-18)19-13-17(16-23)14-22-15-19/h3,5-6,9-11,13-16H,2,4,7-8,12H2,1H3/b20-11+.
What are the key properties of ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate?
ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate has a molecular weight of 337.42 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-(5-formyl-3-pyridinyl)-7-phenylhept-6-enoate is sourced from PubChem (CID 10382440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).