(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

C22H22F2N2O2 — CID 66771596

IUPAC(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cc(F)c(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1F
InChIInChI=1S/C22H22F2N2O2/c1-13-6-5-7-18(15(13)3)16(4)21-25-8-9-26(21)22(27)28-12-17-11-19(23)14(2)10-20(17)24/h5-11,16H,12H2,1-4H3/t16-/m0/s1
InChIKeyFNMLZQDBNGQXQU-INIZCTEOSA-N
MW384.43 g/mol
LogP5.42
Rot. Bonds4

About (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate

(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (PubChem CID 66771596) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Name(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
PubChem CID66771596
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
SMILESCc1cc(F)c(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1F
InChIInChI=1S/C22H22F2N2O2/c1-13-6-5-7-18(15(13)3)16(4)21-25-8-9-26(21)22(27)28-12-17-11-19(23)14(2)10-20(17)24/h5-11,16H,12H2,1-4H3/t16-/m0/s1
InChIKeyFNMLZQDBNGQXQU-INIZCTEOSA-N
XLogP5.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771683
(3,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771479
(4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771564
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119
(3,4-dichlorophenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771492
(3-ethoxyphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66775201
2-(2-methylphenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 68676617
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
(4-butylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771496
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203
2-(4-chlorophenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771474
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The IUPAC name of (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate (CID 66771596) is (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate.
What is the SMILES notation for (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The canonical SMILES for (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is Cc1cc(F)c(COC(=O)n2ccnc2[C@@H](C)c2cccc(C)c2C)cc1F.
What is the InChIKey of (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
The InChIKey is FNMLZQDBNGQXQU-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c1-13-6-5-7-18(15(13)3)16(4)21-25-8-9-26(21)22(27)28-12-17-11-19(23)14(2)10-20(17)24/h5-11,16H,12H2,1-4H3/t16-/m0/s1.
What are the key properties of (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate?
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate is sourced from PubChem (CID 66771596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).