ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate

C30H37FN2O2 — CID 135149590

IUPACethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(Cc2nccn2CC2CCCCC2)c1)c1ccc(F)cc1C
InChIInChI=1S/C30H37FN2O2/c1-4-35-30(34)19-28(27-13-12-26(31)16-22(27)3)24-11-10-21(2)25(17-24)18-29-32-14-15-33(29)20-23-8-6-5-7-9-23/h10-17,23,28H,4-9,18-20H2,1-3H3
InChIKeyJJQWZRFSGDMTCF-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.90
Rot. Bonds9

About ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate

ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate (PubChem CID 135149590) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate
PubChem CID135149590
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Nameethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(Cc2nccn2CC2CCCCC2)c1)c1ccc(F)cc1C
InChIInChI=1S/C30H37FN2O2/c1-4-35-30(34)19-28(27-13-12-26(31)16-22(27)3)24-11-10-21(2)25(17-24)18-29-32-14-15-33(29)20-23-8-6-5-7-9-23/h10-17,23,28H,4-9,18-20H2,1-3H3
InChIKeyJJQWZRFSGDMTCF-UHFFFAOYSA-N
XLogP6.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate?
The IUPAC name of ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate (CID 135149590) is ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate is CCOC(=O)CC(c1ccc(C)c(Cc2nccn2CC2CCCCC2)c1)c1ccc(F)cc1C.
What is the InChIKey of ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate?
The InChIKey is JJQWZRFSGDMTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-4-35-30(34)19-28(27-13-12-26(31)16-22(27)3)24-11-10-21(2)25(17-24)18-29-32-14-15-33(29)20-23-8-6-5-7-9-23/h10-17,23,28H,4-9,18-20H2,1-3H3.
What are the key properties of ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate?
ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate has a molecular weight of 476.64 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[1-(cyclohexylmethyl)imidazol-2-yl]methyl]-4-methylphenyl]-3-(4-fluoro-2-methylphenyl)propanoate is sourced from PubChem (CID 135149590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).