2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid

C22H30N2O4 — CID 171707581

IUPAC2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid
SMILESCCOc1cc2c(cc1-c1nccn1C1CCC(OC)CC1)CCC2.O=CO
InChIInChI=1S/C21H28N2O2.CH2O2/c1-3-25-20-14-16-6-4-5-15(16)13-19(20)21-22-11-12-23(21)17-7-9-18(24-2)10-8-17;2-1-3/h11-14,17-18H,3-10H2,1-2H3;1H,(H,2,3)
InChIKeyNHOBPGHAFFQNSC-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.27
Rot. Bonds5

About 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid

2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid (PubChem CID 171707581) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid.

Molecular Properties

Compound Name2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid
PubChem CID171707581
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid
SMILESCCOc1cc2c(cc1-c1nccn1C1CCC(OC)CC1)CCC2.O=CO
InChIInChI=1S/C21H28N2O2.CH2O2/c1-3-25-20-14-16-6-4-5-15(16)13-19(20)21-22-11-12-23(21)17-7-9-18(24-2)10-8-17;2-1-3/h11-14,17-18H,3-10H2,1-2H3;1H,(H,2,3)
InChIKeyNHOBPGHAFFQNSC-UHFFFAOYSA-N
XLogP4.27
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid?
The IUPAC name of 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid (CID 171707581) is 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid.
What is the SMILES notation for 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid?
The canonical SMILES for 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid is CCOc1cc2c(cc1-c1nccn1C1CCC(OC)CC1)CCC2.O=CO.
What is the InChIKey of 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid?
The InChIKey is NHOBPGHAFFQNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.CH2O2/c1-3-25-20-14-16-6-4-5-15(16)13-19(20)21-22-11-12-23(21)17-7-9-18(24-2)10-8-17;2-1-3/h11-14,17-18H,3-10H2,1-2H3;1H,(H,2,3).
What are the key properties of 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid?
2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid has a molecular weight of 386.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-2,3-dihydro-1H-inden-5-yl)-1-(4-methoxycyclohexyl)imidazole;formic acid is sourced from PubChem (CID 171707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).