2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one

C32H31ClFN3O2 — CID 22345326

IUPAC2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one
SMILESCc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C32H31ClFN3O2/c1-19(2)29(37-18-24(13-14-35)36-32(37)22-10-9-20(3)27(34)16-22)31-26(15-21-7-5-4-6-8-21)30(38)25-12-11-23(33)17-28(25)39-31/h4-12,16-19,29H,13-15,35H2,1-3H3
InChIKeyAWDGBDRQQDXVTH-UHFFFAOYSA-N
MW544.07 g/mol
LogP7.09
Rot. Bonds8

About 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one

2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one (PubChem CID 22345326) has the molecular formula C32H31ClFN3O2 and a molecular weight of 544.07 g/mol. Its IUPAC name is 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one.

Molecular Properties

Compound Name2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one
PubChem CID22345326
Molecular FormulaC32H31ClFN3O2
Molecular Weight544.07 g/mol
Exact Mass543.21
IUPAC Name2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one
SMILESCc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1F
InChIInChI=1S/C32H31ClFN3O2/c1-19(2)29(37-18-24(13-14-35)36-32(37)22-10-9-20(3)27(34)16-22)31-26(15-21-7-5-4-6-8-21)30(38)25-12-11-23(33)17-28(25)39-31/h4-12,16-19,29H,13-15,35H2,1-3H3
InChIKeyAWDGBDRQQDXVTH-UHFFFAOYSA-N
XLogP7.09
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one?
The IUPAC name of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one (CID 22345326) is 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one.
What is the SMILES notation for 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one?
The canonical SMILES for 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one is Cc1ccc(-c2nc(CCN)cn2C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1F.
What is the InChIKey of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one?
The InChIKey is AWDGBDRQQDXVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O2/c1-19(2)29(37-18-24(13-14-35)36-32(37)22-10-9-20(3)27(34)16-22)31-26(15-21-7-5-4-6-8-21)30(38)25-12-11-23(33)17-28(25)39-31/h4-12,16-19,29H,13-15,35H2,1-3H3.
What are the key properties of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one?
2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one has a molecular weight of 544.07 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-3-benzyl-7-chlorochromen-4-one is sourced from PubChem (CID 22345326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).