4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

C22H20N2O6 — CID 1342937

IUPAC4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H20N2O6/c25-19-17(20(26)24(22(29)23-19)15-4-2-1-3-5-15)12-16-10-11-18(30-16)13-6-8-14(9-7-13)21(27)28/h6-12,15H,1-5H2,(H,27,28)(H,23,25,29)/b17-12-
InChIKeyYXOLARCNDVLAEV-ATVHPVEESA-N
MW408.41 g/mol
LogP3.44
Rot. Bonds4

About 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1342937) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1342937
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C22H20N2O6/c25-19-17(20(26)24(22(29)23-19)15-4-2-1-3-5-15)12-16-10-11-18(30-16)13-6-8-14(9-7-13)21(27)28/h6-12,15H,1-5H2,(H,27,28)(H,23,25,29)/b17-12-
InChIKeyYXOLARCNDVLAEV-ATVHPVEESA-N
XLogP3.44
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1342937) is 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=O)N(C2CCCCC2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is YXOLARCNDVLAEV-ATVHPVEESA-N. The full InChI is InChI=1S/C22H20N2O6/c25-19-17(20(26)24(22(29)23-19)15-4-2-1-3-5-15)12-16-10-11-18(30-16)13-6-8-14(9-7-13)21(27)28/h6-12,15H,1-5H2,(H,27,28)(H,23,25,29)/b17-12-.
What are the key properties of 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1342937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).