N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide

C21H22FNO4 — CID 42227189

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(=O)c(OCc2ccc(F)cc2)co1
InChIInChI=1S/C21H22FNO4/c22-17-8-6-16(7-9-17)13-26-20-14-27-19(12-18(20)24)21(25)23-11-10-15-4-2-1-3-5-15/h4,6-9,12,14H,1-3,5,10-11,13H2,(H,23,25)
InChIKeyKBTFMHBXKOTZNJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.98
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide (PubChem CID 42227189) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide
PubChem CID42227189
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cc(=O)c(OCc2ccc(F)cc2)co1
InChIInChI=1S/C21H22FNO4/c22-17-8-6-16(7-9-17)13-26-20-14-27-19(12-18(20)24)21(25)23-11-10-15-4-2-1-3-5-15/h4,6-9,12,14H,1-3,5,10-11,13H2,(H,23,25)
InChIKeyKBTFMHBXKOTZNJ-UHFFFAOYSA-N
XLogP3.98
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide (CID 42227189) is N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide is O=C(NCCC1=CCCCC1)c1cc(=O)c(OCc2ccc(F)cc2)co1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide?
The InChIKey is KBTFMHBXKOTZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c22-17-8-6-16(7-9-17)13-26-20-14-27-19(12-18(20)24)21(25)23-11-10-15-4-2-1-3-5-15/h4,6-9,12,14H,1-3,5,10-11,13H2,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-[(4-fluorophenyl)methoxy]-4-oxopyran-2-carboxamide is sourced from PubChem (CID 42227189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).