nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate

C25H23NO2 — CID 162228453

IUPACnona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
SMILESCC#CC#CC#CC#COC(=O)/C(=C/C=C/N(CC)CC)Cc1ccccc1
InChIInChI=1S/C25H23NO2/c1-4-7-8-9-10-11-15-21-28-25(27)24(19-16-20-26(5-2)6-3)22-23-17-13-12-14-18-23/h12-14,16-20H,5-6,22H2,1-3H3/b20-16+,24-19+
InChIKeyZPPFNEMHMXIUMU-ZXSXZIHDSA-N
MW369.46 g/mol
LogP3.55
Rot. Bonds7

About nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate

nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate (PubChem CID 162228453) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate.

Molecular Properties

Compound Namenona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
PubChem CID162228453
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Namenona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
SMILESCC#CC#CC#CC#COC(=O)/C(=C/C=C/N(CC)CC)Cc1ccccc1
InChIInChI=1S/C25H23NO2/c1-4-7-8-9-10-11-15-21-28-25(27)24(19-16-20-26(5-2)6-3)22-23-17-13-12-14-18-23/h12-14,16-20H,5-6,22H2,1-3H3/b20-16+,24-19+
InChIKeyZPPFNEMHMXIUMU-ZXSXZIHDSA-N
XLogP3.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl (2Z,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate
CID 54397990
benzyl 2-[[(1E)-4,4-dicyanobuta-1,3-dienyl]-ethylamino]acetate
CID 89309179
2-[butyl-[(1E)-4,4-dicyanobuta-1,3-dienyl]amino]ethyl 2-phenylacetate
CID 89309153
benzenesulfonyl 2-[3-(diethylamino)prop-2-enylidene]tetradecanoate
CID 173367881
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
(E)-3-benzylpent-3-en-2-one
CID 10821122
S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
CID 139896881
ethyl 2-benzylocta-2,3-dienoate
CID 11701627
methyl (E)-2-benzyloct-2-enoate
CID 11010254
ethyl 2-(benzenesulfonyl)-5-[ethyl(2-hydroxyethyl)amino]penta-2,4-dienoate
CID 54395439
dimethyl 1-phenylhexa-2,4-dien-2-yl phosphate
CID 174766715

Frequently Asked Questions

What is the IUPAC name of nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The IUPAC name of nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate (CID 162228453) is nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate.
What is the SMILES notation for nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The canonical SMILES for nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate is CC#CC#CC#CC#COC(=O)/C(=C/C=C/N(CC)CC)Cc1ccccc1.
What is the InChIKey of nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
The InChIKey is ZPPFNEMHMXIUMU-ZXSXZIHDSA-N. The full InChI is InChI=1S/C25H23NO2/c1-4-7-8-9-10-11-15-21-28-25(27)24(19-16-20-26(5-2)6-3)22-23-17-13-12-14-18-23/h12-14,16-20H,5-6,22H2,1-3H3/b20-16+,24-19+.
What are the key properties of nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate?
nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate has a molecular weight of 369.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nona-1,3,5,7-tetraynyl (2E,4E)-2-benzyl-5-(diethylamino)penta-2,4-dienoate is sourced from PubChem (CID 162228453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).