methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate

C26H30N2O4 — CID 70459087

IUPACmethyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C26H30N2O4/c1-16-17(2)25(31)23(18(3)24(16)30)21(8-6-5-7-9-22(29)32-4)19-10-12-20(13-11-19)26-27-14-15-28-26/h10-15,21H,5-9H2,1-4H3,(H,27,28)
InChIKeySFVQHHMTGRQSTQ-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.09
Rot. Bonds9

About methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate

methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate (PubChem CID 70459087) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate
PubChem CID70459087
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate
SMILESCOC(=O)CCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C26H30N2O4/c1-16-17(2)25(31)23(18(3)24(16)30)21(8-6-5-7-9-22(29)32-4)19-10-12-20(13-11-19)26-27-14-15-28-26/h10-15,21H,5-9H2,1-4H3,(H,27,28)
InChIKeySFVQHHMTGRQSTQ-UHFFFAOYSA-N
XLogP5.09
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate?
The IUPAC name of methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate (CID 70459087) is methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate.
What is the SMILES notation for methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate?
The canonical SMILES for methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate is COC(=O)CCCCCC(C1=C(C)C(=O)C(C)=C(C)C1=O)c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate?
The InChIKey is SFVQHHMTGRQSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16-17(2)25(31)23(18(3)24(16)30)21(8-6-5-7-9-22(29)32-4)19-10-12-20(13-11-19)26-27-14-15-28-26/h10-15,21H,5-9H2,1-4H3,(H,27,28).
What are the key properties of methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate?
methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate has a molecular weight of 434.54 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-(1H-imidazol-2-yl)phenyl]-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoate is sourced from PubChem (CID 70459087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).