[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate

C22H19ClO7 — CID 168599681

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H19ClO7/c1-4-27-18-12-13(11-15-20(25)29-22(2,3)30-21(15)26)9-10-17(18)28-19(24)14-7-5-6-8-16(14)23/h5-12H,4H2,1-3H3
InChIKeyMELDRZSYHQUTBU-UHFFFAOYSA-N
MW430.84 g/mol
LogP4.18
Rot. Bonds5

About [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate (PubChem CID 168599681) has the molecular formula C22H19ClO7 and a molecular weight of 430.84 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
PubChem CID168599681
Molecular FormulaC22H19ClO7
Molecular Weight430.84 g/mol
Exact Mass430.08
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H19ClO7/c1-4-27-18-12-13(11-15-20(25)29-22(2,3)30-21(15)26)9-10-17(18)28-19(24)14-7-5-6-8-16(14)23/h5-12H,4H2,1-3H3
InChIKeyMELDRZSYHQUTBU-UHFFFAOYSA-N
XLogP4.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 50884524
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 23102414
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
2-[[4-(2-chlorobenzoyl)oxy-3-ethoxyphenyl]methylideneamino]benzoic acid
CID 11697520
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
[2-ethoxy-4-[(E)-[3-methyl-1-(4-nitrophenyl)-5-oxopyrazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 6154169
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
CID 21216662
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
[2-ethoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] 2-chlorobenzoate
CID 2181355
propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4616498

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate (CID 168599681) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
The InChIKey is MELDRZSYHQUTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClO7/c1-4-27-18-12-13(11-15-20(25)29-22(2,3)30-21(15)26)9-10-17(18)28-19(24)14-7-5-6-8-16(14)23/h5-12H,4H2,1-3H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate has a molecular weight of 430.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate is sourced from PubChem (CID 168599681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).