4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid

C27H25N3O6 — CID 21233818

IUPAC4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)C1=O
InChIInChI=1S/C27H25N3O6/c1-5-36-23-9-7-6-8-22(23)30-25(32)20(24(31)28-27(30)35)14-19-13-16(3)29(17(19)4)21-11-10-18(26(33)34)12-15(21)2/h6-14H,5H2,1-4H3,(H,33,34)(H,28,31,35)/b20-14-
InChIKeyNKHBTVCRSUHUPP-ZHZULCJRSA-N
MW487.51 g/mol
LogP4.17
Rot. Bonds6

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

4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (PubChem CID 21233818) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
PubChem CID21233818
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
SMILESCCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)C1=O
InChIInChI=1S/C27H25N3O6/c1-5-36-23-9-7-6-8-22(23)30-25(32)20(24(31)28-27(30)35)14-19-13-16(3)29(17(19)4)21-11-10-18(26(33)34)12-15(21)2/h6-14H,5H2,1-4H3,(H,33,34)(H,28,31,35)/b20-14-
InChIKeyNKHBTVCRSUHUPP-ZHZULCJRSA-N
XLogP4.17
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248946
3-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoic acid
CID 6216393
4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid
CID 124533595
4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6216391
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1207501
methyl 4-[2,5-dimethyl-3-[(Z)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 124652673
methyl 4-[3-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 124533594
(5E)-5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179975
4-chloro-3-[3-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126339508
4-[2,5-dimethyl-3-[(E)-[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126227700
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)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126255727

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid (CID 21233818) is 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is CCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)O)cc3C)c2C)C1=O.
What is the InChIKey of 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
The InChIKey is NKHBTVCRSUHUPP-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-5-36-23-9-7-6-8-22(23)30-25(32)20(24(31)28-27(30)35)14-19-13-16(3)29(17(19)4)21-11-10-18(26(33)34)12-15(21)2/h6-14H,5H2,1-4H3,(H,33,34)(H,28,31,35)/b20-14-.
What are the key properties of 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid?
4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid has a molecular weight of 487.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-[1-(2-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoic acid is sourced from PubChem (CID 21233818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).