1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole

C23H26N2O5 — CID 46980530

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole
SMILESCCOc1cc(Cn2cncc2-c2cc3c(cc2OC)OCCCO3)ccc1OC
InChIInChI=1S/C23H26N2O5/c1-4-28-21-10-16(6-7-19(21)26-2)14-25-15-24-13-18(25)17-11-22-23(12-20(17)27-3)30-9-5-8-29-22/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3
InChIKeyRCWNDQCNYMCOBL-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.18
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole

1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole (PubChem CID 46980530) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole
PubChem CID46980530
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole
SMILESCCOc1cc(Cn2cncc2-c2cc3c(cc2OC)OCCCO3)ccc1OC
InChIInChI=1S/C23H26N2O5/c1-4-28-21-10-16(6-7-19(21)26-2)14-25-15-24-13-18(25)17-11-22-23(12-20(17)27-3)30-9-5-8-29-22/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3
InChIKeyRCWNDQCNYMCOBL-UHFFFAOYSA-N
XLogP4.18
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole (CID 46980530) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole is CCOc1cc(Cn2cncc2-c2cc3c(cc2OC)OCCCO3)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole?
The InChIKey is RCWNDQCNYMCOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-28-21-10-16(6-7-19(21)26-2)14-25-15-24-13-18(25)17-11-22-23(12-20(17)27-3)30-9-5-8-29-22/h6-7,10-13,15H,4-5,8-9,14H2,1-3H3.
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole has a molecular weight of 410.47 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)imidazole is sourced from PubChem (CID 46980530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).