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

C14H12N2O7 — CID 2864312

IUPAC2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C14H12N2O7/c1-22-10-5-7(2-3-9(10)23-6-11(17)18)4-8-12(19)15-14(21)16-13(8)20/h2-5H,6H2,1H3,(H,17,18)(H2,15,16,19,20,21)
InChIKeyVITYQFLQXINAEE-UHFFFAOYSA-N
MW320.26 g/mol
LogP-0.09
Rot. Bonds5

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

2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2864312) has the molecular formula C14H12N2O7 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID2864312
Molecular FormulaC14H12N2O7
Molecular Weight320.26 g/mol
Exact Mass320.06
IUPAC Name2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C14H12N2O7/c1-22-10-5-7(2-3-9(10)23-6-11(17)18)4-8-12(19)15-14(21)16-13(8)20/h2-5H,6H2,1H3,(H,17,18)(H2,15,16,19,20,21)
InChIKeyVITYQFLQXINAEE-UHFFFAOYSA-N
XLogP-0.09
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4906451
2-[2-bromo-6-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 50871454
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 697105
2-[2-ethoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2276048
2-[4-[(Z)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1360010
2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid (CID 2864312) is 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is VITYQFLQXINAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7/c1-22-10-5-7(2-3-9(10)23-6-11(17)18)4-8-12(19)15-14(21)16-13(8)20/h2-5H,6H2,1H3,(H,17,18)(H2,15,16,19,20,21).
What are the key properties of 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 320.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2864312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).