methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

C22H14Cl2N2O6 — CID 2931056

IUPACmethyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESC#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H14Cl2N2O6/c1-3-8-32-18-16(23)10-12(11-17(18)24)9-15-19(27)25-22(30)26(20(15)28)14-6-4-13(5-7-14)21(29)31-2/h1,4-7,9-11H,8H2,2H3,(H,25,27,30)
InChIKeySUKYZVOYCMSNOL-UHFFFAOYSA-N
MW473.27 g/mol
LogP3.46
Rot. Bonds5

About methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate

methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (PubChem CID 2931056) has the molecular formula C22H14Cl2N2O6 and a molecular weight of 473.27 g/mol. Its IUPAC name is methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
PubChem CID2931056
Molecular FormulaC22H14Cl2N2O6
Molecular Weight473.27 g/mol
Exact Mass472.02
IUPAC Namemethyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
SMILESC#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl
InChIInChI=1S/C22H14Cl2N2O6/c1-3-8-32-18-16(23)10-12(11-17(18)24)9-15-19(27)25-22(30)26(20(15)28)14-6-4-13(5-7-14)21(29)31-2/h1,4-7,9-11H,8H2,2H3,(H,25,27,30)
InChIKeySUKYZVOYCMSNOL-UHFFFAOYSA-N
XLogP3.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5Z)-5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 2178942
5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2924633
4-[(5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287196
(5E)-5-[(3,5-dichloro-2-prop-2-ynoxyphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126056471
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201
ethyl 2-[2,6-dichloro-4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 2879219
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
4-[[2,6-dichloro-4-[(E)-[2,4,6-trioxo-1-(4-propan-2-ylphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 46497577
(5E)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2267404
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
4-[(5Z)-5-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287435
ethyl 2-[4-[(Z)-[1-(4-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,6-dichlorophenoxy]acetate
CID 21169093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate (CID 2931056) is methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl.
What is the InChIKey of methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
The InChIKey is SUKYZVOYCMSNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O6/c1-3-8-32-18-16(23)10-12(11-17(18)24)9-15-19(27)25-22(30)26(20(15)28)14-6-4-13(5-7-14)21(29)31-2/h1,4-7,9-11H,8H2,2H3,(H,25,27,30).
What are the key properties of methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate?
methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate has a molecular weight of 473.27 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 2931056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).