ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate

C31H27ClN2O2 — CID 44591620

IUPACethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H27ClN2O2/c1-2-36-30(35)31(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)34(22-23-18-20-27(32)21-19-23)29(33-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1
InChIKeyBTMPXYYKXKTXNN-GRKNLSHJSA-N
MW495.02 g/mol
LogP6.80
Rot. Bonds7

About ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate

ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate (PubChem CID 44591620) has the molecular formula C31H27ClN2O2 and a molecular weight of 495.02 g/mol. Its IUPAC name is ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
PubChem CID44591620
Molecular FormulaC31H27ClN2O2
Molecular Weight495.02 g/mol
Exact Mass494.18
IUPAC Nameethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C31H27ClN2O2/c1-2-36-30(35)31(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)34(22-23-18-20-27(32)21-19-23)29(33-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1
InChIKeyBTMPXYYKXKTXNN-GRKNLSHJSA-N
XLogP6.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate (CID 44591620) is ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate is CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccccc2)N(Cc2ccc(Cl)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
The InChIKey is BTMPXYYKXKTXNN-GRKNLSHJSA-N. The full InChI is InChI=1S/C31H27ClN2O2/c1-2-36-30(35)31(26-16-10-5-11-17-26)28(24-12-6-3-7-13-24)34(22-23-18-20-27(32)21-19-23)29(33-31)25-14-8-4-9-15-25/h3-21,28H,2,22H2,1H3/t28-,31-/m1/s1.
What are the key properties of ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate?
ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-[(4-chlorophenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 44591620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).