[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate

C31H32N2O3 — CID 66799634

IUPAC[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate
SMILESCc1c(COC(=O)C(C)c2ccccc2)cccc1[C@H](C)c1cn(C(=O)CCc2ccccc2)cn1
InChIInChI=1S/C31H32N2O3/c1-22-27(20-36-31(35)23(2)26-13-8-5-9-14-26)15-10-16-28(22)24(3)29-19-33(21-32-29)30(34)18-17-25-11-6-4-7-12-25/h4-16,19,21,23-24H,17-18,20H2,1-3H3/t23?,24-/m0/s1
InChIKeyPPKXDSFAMKWUBK-CGAIIQECSA-N
MW480.61 g/mol
LogP6.46
Rot. Bonds9

About [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate

[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate (PubChem CID 66799634) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate.

Molecular Properties

Compound Name[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate
PubChem CID66799634
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate
SMILESCc1c(COC(=O)C(C)c2ccccc2)cccc1[C@H](C)c1cn(C(=O)CCc2ccccc2)cn1
InChIInChI=1S/C31H32N2O3/c1-22-27(20-36-31(35)23(2)26-13-8-5-9-14-26)15-10-16-28(22)24(3)29-19-33(21-32-29)30(34)18-17-25-11-6-4-7-12-25/h4-16,19,21,23-24H,17-18,20H2,1-3H3/t23?,24-/m0/s1
InChIKeyPPKXDSFAMKWUBK-CGAIIQECSA-N
XLogP6.46
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methyl-3-[1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate
CID 77192303
benzyl (2R)-2-(5-ethyl-6-methyl-3-pyridinyl)propanoate
CID 170008237
ethyl (2S)-2-phenylpropanoate
CID 7204861
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl benzoate;hydrochloride
CID 171354375
[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl ethyl carbonate
CID 171346206
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
benzyl 2-(1-methylpyrazol-3-yl)propanoate
CID 173104596
3-phenyl-2-(4-propan-2-ylimidazol-1-yl)propanoic acid
CID 82514089
ethyl 2-(2-ethylphenyl)propanoate
CID 105459112
N-(1,4-diphenylpentan-3-ylidene)hydroxylamine
CID 71320973
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate?
The IUPAC name of [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate (CID 66799634) is [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate.
What is the SMILES notation for [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate?
The canonical SMILES for [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate is Cc1c(COC(=O)C(C)c2ccccc2)cccc1[C@H](C)c1cn(C(=O)CCc2ccccc2)cn1.
What is the InChIKey of [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate?
The InChIKey is PPKXDSFAMKWUBK-CGAIIQECSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-22-27(20-36-31(35)23(2)26-13-8-5-9-14-26)15-10-16-28(22)24(3)29-19-33(21-32-29)30(34)18-17-25-11-6-4-7-12-25/h4-16,19,21,23-24H,17-18,20H2,1-3H3/t23?,24-/m0/s1.
What are the key properties of [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate?
[2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate has a molecular weight of 480.61 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(1S)-1-[1-(3-phenylpropanoyl)imidazol-4-yl]ethyl]phenyl]methyl 2-phenylpropanoate is sourced from PubChem (CID 66799634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).