benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde

C63H84N4O13 — CID 161294147

IUPACbenzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde
SMILESC1CCCCC1.COc1ccc(C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c(OC)c1.COc1ccc(C=O)c(OC)c1.O=C(O)c1ccccc1.O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C25H32N2O5.C16H24N2O3.C9H10O3.C7H6O2.C6H12/c1-31-20-14-13-17(22(16-20)32-2)15-21-23(28)26(18-9-5-3-6-10-18)25(30)27(24(21)29)19-11-7-4-8-12-19;19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12;1-11-8-4-3-7(6-10)9(5-8)12-2;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h13-16,18-19H,3-12H2,1-2H3;12-13H,1-11H2;3-6H,1-2H3;1-5H,(H,8,9);1-6H2
InChIKeyVGTFAOGFWYSMJJ-UHFFFAOYSA-N
MW1105.38 g/mol
LogP12.62
Rot. Bonds11

About benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde

benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde (PubChem CID 161294147) has the molecular formula C63H84N4O13 and a molecular weight of 1105.38 g/mol. Its IUPAC name is benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Namebenzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde
PubChem CID161294147
Molecular FormulaC63H84N4O13
Molecular Weight1105.38 g/mol
Exact Mass1104.60
IUPAC Namebenzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde
SMILESC1CCCCC1.COc1ccc(C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c(OC)c1.COc1ccc(C=O)c(OC)c1.O=C(O)c1ccccc1.O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIInChI=1S/C25H32N2O5.C16H24N2O3.C9H10O3.C7H6O2.C6H12/c1-31-20-14-13-17(22(16-20)32-2)15-21-23(28)26(18-9-5-3-6-10-18)25(30)27(24(21)29)19-11-7-4-8-12-19;19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12;1-11-8-4-3-7(6-10)9(5-8)12-2;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h13-16,18-19H,3-12H2,1-2H3;12-13H,1-11H2;3-6H,1-2H3;1-5H,(H,8,9);1-6H2
InChIKeyVGTFAOGFWYSMJJ-UHFFFAOYSA-N
XLogP12.62
TPSA206.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.38
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde?
The IUPAC name of benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde (CID 161294147) is benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde.
What is the SMILES notation for benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde?
The canonical SMILES for benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde is C1CCCCC1.COc1ccc(C=C2C(=O)N(C3CCCCC3)C(=O)N(C3CCCCC3)C2=O)c(OC)c1.COc1ccc(C=O)c(OC)c1.O=C(O)c1ccccc1.O=C1CC(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1.
What is the InChIKey of benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde?
The InChIKey is VGTFAOGFWYSMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5.C16H24N2O3.C9H10O3.C7H6O2.C6H12/c1-31-20-14-13-17(22(16-20)32-2)15-21-23(28)26(18-9-5-3-6-10-18)25(30)27(24(21)29)19-11-7-4-8-12-19;19-14-11-15(20)18(13-9-5-2-6-10-13)16(21)17(14)12-7-3-1-4-8-12;1-11-8-4-3-7(6-10)9(5-8)12-2;8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1/h13-16,18-19H,3-12H2,1-2H3;12-13H,1-11H2;3-6H,1-2H3;1-5H,(H,8,9);1-6H2.
What are the key properties of benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde?
benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde has a molecular weight of 1105.38 g/mol, XLogP of 12.62, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;cyclohexane;1,3-dicyclohexyl-1,3-diazinane-2,4,6-trione;1,3-dicyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione;2,4-dimethoxybenzaldehyde is sourced from PubChem (CID 161294147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).