1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

C18H13ClN2O4 — CID 1329965

IUPAC1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C18H13ClN2O4/c1-11-7-8-12(10-15(11)19)21-17(23)14(16(22)20-18(21)24)6-2-4-13-5-3-9-25-13/h2-10H,1H3,(H,20,22,24)
InChIKeyJGTMHRCMSRKDJE-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.46
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione

1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1329965) has the molecular formula C18H13ClN2O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1329965
Molecular FormulaC18H13ClN2O4
Molecular Weight356.77 g/mol
Exact Mass356.06
IUPAC Name1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1Cl
InChIInChI=1S/C18H13ClN2O4/c1-11-7-8-12(10-15(11)19)21-17(23)14(16(22)20-18(21)24)6-2-4-13-5-3-9-25-13/h2-10H,1H3,(H,20,22,24)
InChIKeyJGTMHRCMSRKDJE-UHFFFAOYSA-N
XLogP3.46
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2300583
1-(3-chloro-4-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 930498
(5Z)-1-(3-chloro-4-methylphenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 2301032
1-(4-bromophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 1345620
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 703177
1-(3,4-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 883337
1-(3,4-dichlorophenyl)-4-[3-(furan-2-yl)prop-2-enylidene]pyrazolidine-3,5-dione
CID 888660
1-(3-chloro-4-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 938132
(5Z)-1-(4-fluorophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 947009
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
5-[3-(furan-2-yl)prop-2-enylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356818
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione (CID 1329965) is 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JGTMHRCMSRKDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O4/c1-11-7-8-12(10-15(11)19)21-17(23)14(16(22)20-18(21)24)6-2-4-13-5-3-9-25-13/h2-10H,1H3,(H,20,22,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 356.77 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1329965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).