4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate

C23H13Cl2N2O6- — CID 2180875

IUPAC4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1Cl
InChIInChI=1S/C23H14Cl2N2O6/c1-11-2-4-13(9-18(11)25)27-21(29)16(20(28)26-23(27)32)10-14-5-7-19(33-14)15-8-12(22(30)31)3-6-17(15)24/h2-10H,1H3,(H,30,31)(H,26,28,32)/p-1/b16-10-
InChIKeyCHLQDVQYYUZQQR-YBEGLDIGSA-M
MW484.27 g/mol
LogP3.59
Rot. Bonds4

About 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate

4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 2180875) has the molecular formula C23H13Cl2N2O6- and a molecular weight of 484.27 g/mol. Its IUPAC name is 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
PubChem CID2180875
Molecular FormulaC23H13Cl2N2O6-
Molecular Weight484.27 g/mol
Exact Mass483.02
IUPAC Name4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1Cl
InChIInChI=1S/C23H14Cl2N2O6/c1-11-2-4-13(9-18(11)25)27-21(29)16(20(28)26-23(27)32)10-14-5-7-19(33-14)15-8-12(22(30)31)3-6-17(15)24/h2-10H,1H3,(H,30,31)(H,26,28,32)/p-1/b16-10-
InChIKeyCHLQDVQYYUZQQR-YBEGLDIGSA-M
XLogP3.59
TPSA119.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.27
LogP ≤ 53.59
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

4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
3-[5-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 2188213
4-chloro-3-[5-[(E)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177771
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
3-[5-[[1-(3,4-dichlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 71820251
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126196229
2-[5-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 2263787

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate (CID 2180875) is 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1Cl.
What is the InChIKey of 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is CHLQDVQYYUZQQR-YBEGLDIGSA-M. The full InChI is InChI=1S/C23H14Cl2N2O6/c1-11-2-4-13(9-18(11)25)27-21(29)16(20(28)26-23(27)32)10-14-5-7-19(33-14)15-8-12(22(30)31)3-6-17(15)24/h2-10H,1H3,(H,30,31)(H,26,28,32)/p-1/b16-10-.
What are the key properties of 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate?
4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 484.27 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(Z)-[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 2180875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).