2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

C22H21NO7 — CID 1020493

IUPAC2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H21NO7/c1-22(2)29-20(25)16(21(26)30-22)11-14-9-10-17(18(12-14)27-3)28-13-19(24)23-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyLPSCIHSRLIWPOA-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.93
Rot. Bonds6

About 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide

2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (PubChem CID 1020493) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
PubChem CID1020493
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H21NO7/c1-22(2)29-20(25)16(21(26)30-22)11-14-9-10-17(18(12-14)27-3)28-13-19(24)23-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,24)
InChIKeyLPSCIHSRLIWPOA-UHFFFAOYSA-N
XLogP2.93
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide (CID 1020493) is 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
The InChIKey is LPSCIHSRLIWPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-22(2)29-20(25)16(21(26)30-22)11-14-9-10-17(18(12-14)27-3)28-13-19(24)23-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide?
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide has a molecular weight of 411.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 1020493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).