3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

C22H20N2O7 — CID 1335829

IUPAC3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H20N2O7/c1-23-19(25)16(20(26)24(2)22(23)29)10-13-7-8-17(18(11-13)30-3)31-12-14-5-4-6-15(9-14)21(27)28/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyPTVVKLXGQNCQHR-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.41
Rot. Bonds6

About 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 1335829) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID1335829
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C22H20N2O7/c1-23-19(25)16(20(26)24(2)22(23)29)10-13-7-8-17(18(11-13)30-3)31-12-14-5-4-6-15(9-14)21(27)28/h4-11H,12H2,1-3H3,(H,27,28)
InChIKeyPTVVKLXGQNCQHR-UHFFFAOYSA-N
XLogP2.41
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.41
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'}

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Related Compounds

3-[[4-[(2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1027004
5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1304574
3-[[4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3919260
3-[[4-[(E)-[1-(4-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124533965
3-[[4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124531270
3-[5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2791480
3-[[2-methoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2187469
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238120
3-[[4-[(E)-[3-(1-ethoxy-1-oxopropan-2-yl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6103252
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 29401774
3-[[4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126249595

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 1335829) is 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is PTVVKLXGQNCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-23-19(25)16(20(26)24(2)22(23)29)10-13-7-8-17(18(11-13)30-3)31-12-14-5-4-6-15(9-14)21(27)28/h4-11H,12H2,1-3H3,(H,27,28).
What are the key properties of 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 424.41 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 1335829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).