N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide

C25H40ClNO5 — CID 162815356

IUPACN-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
SMILESCCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12OC1CC(O)C(C)C2=O)OC
InChIInChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29)
InChIKeyYWLFVPLREWALDU-UHFFFAOYSA-N
MW470.05 g/mol
LogP4.43
Rot. Bonds15

About N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide

N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide (PubChem CID 162815356) has the molecular formula C25H40ClNO5 and a molecular weight of 470.05 g/mol. Its IUPAC name is N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
PubChem CID162815356
Molecular FormulaC25H40ClNO5
Molecular Weight470.05 g/mol
Exact Mass469.26
IUPAC NameN-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide
SMILESCCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12OC1CC(O)C(C)C2=O)OC
InChIInChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29)
InChIKeyYWLFVPLREWALDU-UHFFFAOYSA-N
XLogP4.43
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.05
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide with MolForge

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Related Compounds

acetic acid;(E,7S)-N-[(Z)-3-chloro-2-[(1S,5S,6S)-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl]prop-2-enyl]-7-methoxytetradec-4-enamide
CID 20847478
[(1R)-3-[(E)-1-chloro-3-[[(E,7S)-7-methoxytetradec-4-enoyl]amino]prop-1-en-2-yl]-2-oxocyclohex-3-en-1-yl] acetate
CID 162909176
(E,7S)-7-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]tetradec-4-enamide
CID 73425895
N-[2-hydroxy-2-(4-hydroxy-3,5,5-trimethyl-6-oxocyclohexen-1-yl)-3-methoxypropyl]-7-methoxy-9-methylhexadec-4-enamide
CID 162845988
(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
CID 20847543
5-methoxyheptadec-2-enal
CID 91518911
(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
CID 10626553
(E,7S)-N-[(Z,2E)-2-(chloromethylidene)-4-methoxy-6-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-6-oxohex-4-enyl]-7-methoxy-N-methyltetradec-4-enamide
CID 6440427
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
5-methoxydec-2-enal
CID 71373552
(E,7S)-7-methoxy-N-methyl-N-(2-phenylethyl)tetradec-4-enamide
CID 46185890
2-[9-[(Z)-hexadec-9-enoyl]oxynonadecanoylamino]acetic acid
CID 164500425

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide?
The IUPAC name of N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide (CID 162815356) is N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide.
What is the SMILES notation for N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide?
The canonical SMILES for N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide is CCCCCCCC(CC=CCCC(=O)NCC(=CCl)C12OC1CC(O)C(C)C2=O)OC.
What is the InChIKey of N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide?
The InChIKey is YWLFVPLREWALDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClNO5/c1-4-5-6-7-9-12-20(31-3)13-10-8-11-14-23(29)27-17-19(16-26)25-22(32-25)15-21(28)18(2)24(25)30/h8,10,16,18,20-22,28H,4-7,9,11-15,17H2,1-3H3,(H,27,29).
What are the key properties of N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide?
N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide has a molecular weight of 470.05 g/mol, XLogP of 4.43, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-hydroxy-3-methyl-2-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]-7-methoxytetradec-4-enamide is sourced from PubChem (CID 162815356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).