2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid

C19H13ClN2O6 — CID 2162027

IUPAC2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClN2O6/c20-14-9-11(6-7-15(14)28-10-16(23)24)8-13-17(25)21-19(27)22(18(13)26)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24)(H,21,25,27)/b13-8+
InChIKeyLYULREBDUQSGRF-MDWZMJQESA-N
MW400.77 g/mol
LogP2.47
Rot. Bonds5

About 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid

2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2162027) has the molecular formula C19H13ClN2O6 and a molecular weight of 400.77 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID2162027
Molecular FormulaC19H13ClN2O6
Molecular Weight400.77 g/mol
Exact Mass400.05
IUPAC Name2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C19H13ClN2O6/c20-14-9-11(6-7-15(14)28-10-16(23)24)8-13-17(25)21-19(27)22(18(13)26)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24)(H,21,25,27)/b13-8+
InChIKeyLYULREBDUQSGRF-MDWZMJQESA-N
XLogP2.47
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2282280
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 4036376
2-[2-chloro-4-[(E)-[1-(4-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126052020
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
2-[2-bromo-4-[[1-(3,5-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 74017117
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
2-[2-chloro-4-[(E)-[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126272885
(5E)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126052456
2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126070238
2-[2-chloro-4-[(Z)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126262438

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 2162027) is 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is LYULREBDUQSGRF-MDWZMJQESA-N. The full InChI is InChI=1S/C19H13ClN2O6/c20-14-9-11(6-7-15(14)28-10-16(23)24)8-13-17(25)21-19(27)22(18(13)26)12-4-2-1-3-5-12/h1-9H,10H2,(H,23,24)(H,21,25,27)/b13-8+.
What are the key properties of 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 400.77 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2162027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).