N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide

C25H33NO3 — CID 123951180

IUPACN-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCNC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,18-19,21-22,27H,2,4,9,12-14,16-17H2,1H3,(H,26,29)
InChIKeyPIKAAZCJWIZNLD-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.30
Rot. Bonds12

About N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide

N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 123951180) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide.

Molecular Properties

Compound NameN-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
PubChem CID123951180
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC NameN-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCNC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,18-19,21-22,27H,2,4,9,12-14,16-17H2,1H3,(H,26,29)
InChIKeyPIKAAZCJWIZNLD-UHFFFAOYSA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 134689039
(E)-7-[(5Z)-5-(3-hydroxyoctylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 5353560
(Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxyoct-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 71497989
propan-2-yl 7-[5-[3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123798653
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 45137094
7-[5-(3-hydroxyoct-5-ynylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid
CID 123335441
methyl (Z)-7-[(1S,5E)-5-[(Z,3S)-3-hydroxy-7-methoxyhept-5-enylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 145374127
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
methyl (Z)-6-[(1R,5E)-5-[(3S,5Z,8Z)-3-hydroxyundeca-5,8-dienylidene]-4-oxocyclopent-2-en-1-yl]hex-4-enoate
CID 155809003
propan-2-yl 7-[5-[5-(1-bicyclo[1.1.1]pentanyl)-3-hydroxypentylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 123217378
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 123951180) is N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide is CCNC(=O)CCCC=CCC1C=CC(=O)C1=CCC(O)CCc1ccccc1.
What is the InChIKey of N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is PIKAAZCJWIZNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,18-19,21-22,27H,2,4,9,12-14,16-17H2,1H3,(H,26,29).
What are the key properties of N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 395.54 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 123951180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).