1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C26H24ClN3O5 — CID 1395400

IUPAC1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C)ccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C26H24ClN3O5/c1-16-6-9-22(23(13-16)34-3)35-12-11-29-10-4-5-18(29)14-20-24(31)28-26(33)30(25(20)32)19-8-7-17(2)21(27)15-19/h4-10,13-15H,11-12H2,1-3H3,(H,28,31,33)
InChIKeyCZDUJWHNJARNCI-UHFFFAOYSA-N
MW493.95 g/mol
LogP4.51
Rot. Bonds7

About 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1395400) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1395400
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C)ccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O
InChIInChI=1S/C26H24ClN3O5/c1-16-6-9-22(23(13-16)34-3)35-12-11-29-10-4-5-18(29)14-20-24(31)28-26(33)30(25(20)32)19-8-7-17(2)21(27)15-19/h4-10,13-15H,11-12H2,1-3H3,(H,28,31,33)
InChIKeyCZDUJWHNJARNCI-UHFFFAOYSA-N
XLogP4.51
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.51
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

1-(3-chloro-4-methylphenyl)-5-[[1-[2-(4-chlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3765339
(5Z)-5-[[1-[2-[4-[(2S)-butan-2-yl]phenoxy]ethyl]pyrrol-2-yl]methylidene]-1-(3-chloro-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 40941049
1-(3-chloro-4-methoxyphenyl)-5-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3721853
5-[[1-[2-(2,5-dichlorophenoxy)ethyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 5122501
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126259809
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4036937
2-[4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126259940
2-[2-chloro-4-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126050309
1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126026591
2-[4-chloro-2-[(E)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126066597

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1395400) is 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C)ccc1OCCn1cccc1C=C1C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CZDUJWHNJARNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-16-6-9-22(23(13-16)34-3)35-12-11-29-10-4-5-18(29)14-20-24(31)28-26(33)30(25(20)32)19-8-7-17(2)21(27)15-19/h4-10,13-15H,11-12H2,1-3H3,(H,28,31,33).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 493.95 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-[[1-[2-(2-methoxy-4-methylphenoxy)ethyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1395400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).