ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate

C29H26N2O3 — CID 44591607

IUPACethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C29H26N2O3/c1-2-33-28(32)29(24-17-10-5-11-18-24)26(25-19-12-20-34-25)31(21-22-13-6-3-7-14-22)27(30-29)23-15-8-4-9-16-23/h3-20,26H,2,21H2,1H3/t26-,29-/m1/s1
InChIKeyXZFZUTOJLNNKMT-GGXMVOPNSA-N
MW450.54 g/mol
LogP5.74
Rot. Bonds7

About ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate

ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591607) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate
PubChem CID44591607
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Nameethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccco1
InChIInChI=1S/C29H26N2O3/c1-2-33-28(32)29(24-17-10-5-11-18-24)26(25-19-12-20-34-25)31(21-22-13-6-3-7-14-22)27(30-29)23-15-8-4-9-16-23/h3-20,26H,2,21H2,1H3/t26-,29-/m1/s1
InChIKeyXZFZUTOJLNNKMT-GGXMVOPNSA-N
XLogP5.74
TPSA55.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate (CID 44591607) is ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccccc2)[C@@H]1c1ccco1.
What is the InChIKey of ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
The InChIKey is XZFZUTOJLNNKMT-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-2-33-28(32)29(24-17-10-5-11-18-24)26(25-19-12-20-34-25)31(21-22-13-6-3-7-14-22)27(30-29)23-15-8-4-9-16-23/h3-20,26H,2,21H2,1H3/t26-,29-/m1/s1.
What are the key properties of ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate?
ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-3-benzyl-4-(furan-2-yl)-2,5-diphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).