4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

C19H12ClN2O6- — CID 6979977

IUPAC4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C19H13ClN2O6/c20-14-8-11(7-13-16(23)21-19(27)22-17(13)24)3-6-15(14)28-9-10-1-4-12(5-2-10)18(25)26/h1-8H,9H2,(H,25,26)(H2,21,22,23,24,27)/p-1
InChIKeyMBQFPEYHPOIPQR-UHFFFAOYSA-M
MW399.77 g/mol
LogP1.03
Rot. Bonds5

About 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate

4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 6979977) has the molecular formula C19H12ClN2O6- and a molecular weight of 399.77 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID6979977
Molecular FormulaC19H12ClN2O6-
Molecular Weight399.77 g/mol
Exact Mass399.04
IUPAC Name4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C(=O)N1
InChIInChI=1S/C19H13ClN2O6/c20-14-8-11(7-13-16(23)21-19(27)22-17(13)24)3-6-15(14)28-9-10-1-4-12(5-2-10)18(25)26/h1-8H,9H2,(H,25,26)(H2,21,22,23,24,27)/p-1
InChIKeyMBQFPEYHPOIPQR-UHFFFAOYSA-M
XLogP1.03
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 51.03
H-Bond Donors ≤ 52
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-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
5-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020637
4-[[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoate
CID 7371539
4-[[2-bromo-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2236180
4-[[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 7428367
3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2292603
N-(2-chlorophenyl)-2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 126278908
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2276048
4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1359895
4-[[2-chloro-4-[(E)-[1-[(3-ethoxy-4-propoxyphenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126199989
4-[[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6959250
(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 7326384

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate (CID 6979977) is 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is O=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)c(Cl)c2)C(=O)N1.
What is the InChIKey of 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is MBQFPEYHPOIPQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13ClN2O6/c20-14-8-11(7-13-16(23)21-19(27)22-17(13)24)3-6-15(14)28-9-10-1-4-12(5-2-10)18(25)26/h1-8H,9H2,(H,25,26)(H2,21,22,23,24,27)/p-1.
What are the key properties of 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 399.77 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 6979977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).