2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide

C20H15ClFN3O6 — CID 3960065

IUPAC2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H15ClFN3O6/c1-30-15-8-10(6-11-18(27)24-20(29)25-19(11)28)7-12(21)17(15)31-9-16(26)23-14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyIIGIDKIMMRFTQR-UHFFFAOYSA-N
MW447.81 g/mol
LogP2.25
Rot. Bonds6

About 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 3960065) has the molecular formula C20H15ClFN3O6 and a molecular weight of 447.81 g/mol. Its IUPAC name is 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
PubChem CID3960065
Molecular FormulaC20H15ClFN3O6
Molecular Weight447.81 g/mol
Exact Mass447.06
IUPAC Name2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C20H15ClFN3O6/c1-30-15-8-10(6-11-18(27)24-20(29)25-19(11)28)7-12(21)17(15)31-9-16(26)23-14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,29)
InChIKeyIIGIDKIMMRFTQR-UHFFFAOYSA-N
XLogP2.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.81
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126273739
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 3942584
2-[2-chloro-6-methoxy-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126383202
2-[2-chloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 126263760
2-[2-chloro-6-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126056242
2-[2-chloro-6-ethoxy-4-[(Z)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126393559
N-(2-chlorophenyl)-2-[2,6-dibromo-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126260821
2-[4-[(E)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
CID 126383070
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265124
2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272317
N-(2-chlorophenyl)-2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126278908
2-[(4E)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126217558

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide (CID 3960065) is 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
The InChIKey is IIGIDKIMMRFTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O6/c1-30-15-8-10(6-11-18(27)24-20(29)25-19(11)28)7-12(21)17(15)31-9-16(26)23-14-5-3-2-4-13(14)22/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,29).
What are the key properties of 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide?
2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 447.81 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3960065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).