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

C24H18ClN3O5 — CID 3803108

IUPAC3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H18ClN3O5/c1-13-10-16(14(2)27(13)19-5-3-4-15(11-19)23(31)32)12-20-21(29)26-24(33)28(22(20)30)18-8-6-17(25)7-9-18/h3-12H,1-2H3,(H,31,32)(H,26,29,33)
InChIKeyKITJQTFKMXJQHK-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.11
Rot. Bonds4

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

3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (PubChem CID 3803108) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
PubChem CID3803108
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
SMILESCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIInChI=1S/C24H18ClN3O5/c1-13-10-16(14(2)27(13)19-5-3-4-15(11-19)23(31)32)12-20-21(29)26-24(33)28(22(20)30)18-8-6-17(25)7-9-18/h3-12H,1-2H3,(H,31,32)(H,26,29,33)
InChIKeyKITJQTFKMXJQHK-UHFFFAOYSA-N
XLogP4.11
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.11
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': 'pyrrole_A(118)', '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

5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3541813
1-(4-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3121478
4-[2,5-dimethyl-3-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5149947
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
[4-[3-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 5441970
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
5-[[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3972854
3-[5-[[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 3936514
3-[5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5171338
(5Z)-1-(4-bromophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1116900
3-[3-[[1-(3-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3467905

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid (CID 3803108) is 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
The InChIKey is KITJQTFKMXJQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5/c1-13-10-16(14(2)27(13)19-5-3-4-15(11-19)23(31)32)12-20-21(29)26-24(33)28(22(20)30)18-8-6-17(25)7-9-18/h3-12H,1-2H3,(H,31,32)(H,26,29,33).
What are the key properties of 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid?
3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid has a molecular weight of 463.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid is sourced from PubChem (CID 3803108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).