3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one

C32H34N2O3 — CID 22345265

IUPAC3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one
SMILESCc1ccc(C2=NC(C)(C)CN2C(c2oc3cc(O)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H34N2O3/c1-20(2)28(34-19-32(4,5)33-31(34)23-13-11-21(3)12-14-23)30-26(17-22-9-7-6-8-10-22)29(36)25-16-15-24(35)18-27(25)37-30/h6-16,18,20,28,35H,17,19H2,1-5H3
InChIKeyCBUWBLHIOMVNIC-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.64
Rot. Bonds6

About 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one

3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one (PubChem CID 22345265) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one.

Molecular Properties

Compound Name3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one
PubChem CID22345265
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one
SMILESCc1ccc(C2=NC(C)(C)CN2C(c2oc3cc(O)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C32H34N2O3/c1-20(2)28(34-19-32(4,5)33-31(34)23-13-11-21(3)12-14-23)30-26(17-22-9-7-6-8-10-22)29(36)25-16-15-24(35)18-27(25)37-30/h6-16,18,20,28,35H,17,19H2,1-5H3
InChIKeyCBUWBLHIOMVNIC-UHFFFAOYSA-N
XLogP6.64
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one?
The IUPAC name of 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one (CID 22345265) is 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one.
What is the SMILES notation for 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one?
The canonical SMILES for 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one is Cc1ccc(C2=NC(C)(C)CN2C(c2oc3cc(O)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one?
The InChIKey is CBUWBLHIOMVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-20(2)28(34-19-32(4,5)33-31(34)23-13-11-21(3)12-14-23)30-26(17-22-9-7-6-8-10-22)29(36)25-16-15-24(35)18-27(25)37-30/h6-16,18,20,28,35H,17,19H2,1-5H3.
What are the key properties of 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one?
3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one has a molecular weight of 494.64 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[1-[5,5-dimethyl-2-(4-methylphenyl)-4H-imidazol-3-yl]-2-methylpropyl]-7-hydroxychromen-4-one is sourced from PubChem (CID 22345265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).