2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one

C32H31IN2O5 — CID 89058530

IUPAC2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one
SMILESCOc1cccc(Cc2c(C(C(C)C)N3CCN=C3c3ccc4c(c3)OCO4)oc3cc(CI)ccc3c2=O)c1
InChIInChI=1S/C32H31IN2O5/c1-19(2)29(35-12-11-34-32(35)22-8-10-26-28(16-22)39-18-38-26)31-25(14-20-5-4-6-23(13-20)37-3)30(36)24-9-7-21(17-33)15-27(24)40-31/h4-10,13,15-16,19,29H,11-12,14,17-18H2,1-3H3
InChIKeyNPOQFPOYKAKPQW-UHFFFAOYSA-N
MW650.51 g/mol
LogP6.52
Rot. Bonds8

About 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one

2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one (PubChem CID 89058530) has the molecular formula C32H31IN2O5 and a molecular weight of 650.51 g/mol. Its IUPAC name is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one.

Molecular Properties

Compound Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one
PubChem CID89058530
Molecular FormulaC32H31IN2O5
Molecular Weight650.51 g/mol
Exact Mass650.13
IUPAC Name2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one
SMILESCOc1cccc(Cc2c(C(C(C)C)N3CCN=C3c3ccc4c(c3)OCO4)oc3cc(CI)ccc3c2=O)c1
InChIInChI=1S/C32H31IN2O5/c1-19(2)29(35-12-11-34-32(35)22-8-10-26-28(16-22)39-18-38-26)31-25(14-20-5-4-6-23(13-20)37-3)30(36)24-9-7-21(17-33)15-27(24)40-31/h4-10,13,15-16,19,29H,11-12,14,17-18H2,1-3H3
InChIKeyNPOQFPOYKAKPQW-UHFFFAOYSA-N
XLogP6.52
TPSA73.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The IUPAC name of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one (CID 89058530) is 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one.
What is the SMILES notation for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The canonical SMILES for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one is COc1cccc(Cc2c(C(C(C)C)N3CCN=C3c3ccc4c(c3)OCO4)oc3cc(CI)ccc3c2=O)c1.
What is the InChIKey of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The InChIKey is NPOQFPOYKAKPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31IN2O5/c1-19(2)29(35-12-11-34-32(35)22-8-10-26-28(16-22)39-18-38-26)31-25(14-20-5-4-6-23(13-20)37-3)30(36)24-9-7-21(17-33)15-27(24)40-31/h4-10,13,15-16,19,29H,11-12,14,17-18H2,1-3H3.
What are the key properties of 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one?
2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one has a molecular weight of 650.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1,3-benzodioxol-5-yl)-4,5-dihydroimidazol-1-yl]-2-methylpropyl]-7-(iodomethyl)-3-[(3-methoxyphenyl)methyl]chromen-4-one is sourced from PubChem (CID 89058530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).