2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one

C33H33ClFN3O3 — CID 22345284

IUPAC2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
SMILESCOc1cccc(Cc2c(C(C(C)C)n3cc(CCN)nc3-c3ccc(C)c(F)c3)oc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C33H33ClFN3O3/c1-19(2)30(38-18-24(12-13-36)37-33(38)22-9-8-20(3)28(35)16-22)32-27(15-21-6-5-7-25(14-21)40-4)31(39)26-11-10-23(34)17-29(26)41-32/h5-11,14,16-19,30H,12-13,15,36H2,1-4H3
InChIKeyPPDBMDAYRMFFGY-UHFFFAOYSA-N
MW574.10 g/mol
LogP7.10
Rot. Bonds9

About 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one

2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one (PubChem CID 22345284) has the molecular formula C33H33ClFN3O3 and a molecular weight of 574.10 g/mol. Its IUPAC name is 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
PubChem CID22345284
Molecular FormulaC33H33ClFN3O3
Molecular Weight574.10 g/mol
Exact Mass573.22
IUPAC Name2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one
SMILESCOc1cccc(Cc2c(C(C(C)C)n3cc(CCN)nc3-c3ccc(C)c(F)c3)oc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C33H33ClFN3O3/c1-19(2)30(38-18-24(12-13-36)37-33(38)22-9-8-20(3)28(35)16-22)32-27(15-21-6-5-7-25(14-21)40-4)31(39)26-11-10-23(34)17-29(26)41-32/h5-11,14,16-19,30H,12-13,15,36H2,1-4H3
InChIKeyPPDBMDAYRMFFGY-UHFFFAOYSA-N
XLogP7.10
TPSA83.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.10
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The IUPAC name of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one (CID 22345284) is 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one.
What is the SMILES notation for 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The canonical SMILES for 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one is COc1cccc(Cc2c(C(C(C)C)n3cc(CCN)nc3-c3ccc(C)c(F)c3)oc3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?
The InChIKey is PPDBMDAYRMFFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O3/c1-19(2)30(38-18-24(12-13-36)37-33(38)22-9-8-20(3)28(35)16-22)32-27(15-21-6-5-7-25(14-21)40-4)31(39)26-11-10-23(34)17-29(26)41-32/h5-11,14,16-19,30H,12-13,15,36H2,1-4H3.
What are the key properties of 2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one?
2-[1-[4-(2-aminoethyl)-2-(3-fluoro-4-methylphenyl)imidazol-1-yl]-2-methylpropyl]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one has a molecular weight of 574.10 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]-7-chloro-3-[(3-methoxyphenyl)methyl]chromen-4-one is sourced from PubChem (CID 22345284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).