hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

C21H24N2O5 — CID 56670105

IUPAChexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIInChI=1S/C21H24N2O5/c1-3-4-5-8-13-27-21(26)16-9-6-7-10-18(16)28-20-17(12-11-15(2)24)19(25)22-14-23-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,22,23,25)/b12-11+
InChIKeyOCTCCMIASLEURU-VAWYXSNFSA-N
MW384.43 g/mol
LogP3.90
Rot. Bonds10

About hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate

hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (PubChem CID 56670105) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.

Molecular Properties

Compound Namehexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
PubChem CID56670105
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namehexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
SMILESCCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIInChI=1S/C21H24N2O5/c1-3-4-5-8-13-27-21(26)16-9-6-7-10-18(16)28-20-17(12-11-15(2)24)19(25)22-14-23-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,22,23,25)/b12-11+
InChIKeyOCTCCMIASLEURU-VAWYXSNFSA-N
XLogP3.90
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate with MolForge

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Related Compounds

(E)-Methyl 3-methoxy-2-(2-((6-oxo-1,6-dihydropyrimidin-4-yl)oxy)phenyl)acrylate
CID 56605174
Azoxystrobin metabolite 10
CID 139595720
5-ethyl-2-[(2-methoxyphenyl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57395376
(E)-methyl 3-(6-hydroxy-5-(3-oxobut-1-enyl)pyrimidin-4-yloxy)benzoate
CID 53364164
(E)-4-(4-(3-acetylphenoxy)-6-hydroxypyrimidin-5-yl)but-3-en-2-one
CID 56673623
(E)-ethyl 2-(6-hydroxy-5-(3-oxobut-1-enyl)pyrimidin-4-yloxy)benzoate
CID 56680261
methyl 3-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]benzoate
CID 56659754
ethyl (E)-3-[4-(4-methylphenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56659755
methyl 3-[[6-oxo-5-(3-oxobutyl)-1H-pyrimidin-4-yl]oxy]benzoate
CID 56659779
4-(2-acetylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
CID 56663252
ethyl 4-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate
CID 56666684
methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate
CID 56670080

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The IUPAC name of hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate (CID 56670105) is hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate.
What is the SMILES notation for hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The canonical SMILES for hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is CCCCCCOC(=O)c1ccccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O.
What is the InChIKey of hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
The InChIKey is OCTCCMIASLEURU-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-4-5-8-13-27-21(26)16-9-6-7-10-18(16)28-20-17(12-11-15(2)24)19(25)22-14-23-20/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,22,23,25)/b12-11+.
What are the key properties of hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate?
hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[6-oxo-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-4-yl]oxy]benzoate is sourced from PubChem (CID 56670105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).