4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C24H19N3O7 — CID 4269458

IUPAC4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)O)cc3)C2=O)c(OC)c1
InChIInChI=1S/C24H19N3O7/c1-33-17-9-10-19(20(13-17)34-2)27-22(29)18(21(28)25-24(27)32)12-16-4-3-11-26(16)15-7-5-14(6-8-15)23(30)31/h3-13H,1-2H3,(H,30,31)(H,25,28,32)
InChIKeyBUPXEMQMOIHNMI-UHFFFAOYSA-N
MW461.43 g/mol
LogP2.86
Rot. Bonds6

About 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 4269458) has the molecular formula C24H19N3O7 and a molecular weight of 461.43 g/mol. Its IUPAC name is 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID4269458
Molecular FormulaC24H19N3O7
Molecular Weight461.43 g/mol
Exact Mass461.12
IUPAC Name4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)O)cc3)C2=O)c(OC)c1
InChIInChI=1S/C24H19N3O7/c1-33-17-9-10-19(20(13-17)34-2)27-22(29)18(21(28)25-24(27)32)12-16-4-3-11-26(16)15-7-5-14(6-8-15)23(30)31/h3-13H,1-2H3,(H,30,31)(H,25,28,32)
InChIKeyBUPXEMQMOIHNMI-UHFFFAOYSA-N
XLogP2.86
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.43
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[2-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 4270446
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102182
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
4-[2-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126140064
(5E)-1-(2,4-dimethoxyphenyl)-5-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126115430
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
1-(2,4-dimethoxyphenyl)-5-[(2-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4022999
1-(2,4-dimethoxyphenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6815224
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(2,4-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126019566
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126174051

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 4269458) is 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is COc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(C(=O)O)cc3)C2=O)c(OC)c1.
What is the InChIKey of 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is BUPXEMQMOIHNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O7/c1-33-17-9-10-19(20(13-17)34-2)27-22(29)18(21(28)25-24(27)32)12-16-4-3-11-26(16)15-7-5-14(6-8-15)23(30)31/h3-13H,1-2H3,(H,30,31)(H,25,28,32).
What are the key properties of 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?
4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 461.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 4269458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).