[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone

C30H30Cl2N2O3 — CID 10152795

IUPAC[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)C2CCCCC2)c(OC)c1
InChIInChI=1S/C30H30Cl2N2O3/c1-36-24-16-17-25(26(18-24)37-2)29-33-27(19-8-12-22(31)13-9-19)28(20-10-14-23(32)15-11-20)34(29)30(35)21-6-4-3-5-7-21/h8-18,21,27-28H,3-7H2,1-2H3/t27-,28+/m1/s1
InChIKeyUPUXZAODLLHWQY-IZLXSDGUSA-N
MW537.49 g/mol
LogP7.66
Rot. Bonds6

About [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone

[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone (PubChem CID 10152795) has the molecular formula C30H30Cl2N2O3 and a molecular weight of 537.49 g/mol. Its IUPAC name is [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone
PubChem CID10152795
Molecular FormulaC30H30Cl2N2O3
Molecular Weight537.49 g/mol
Exact Mass536.16
IUPAC Name[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone
SMILESCOc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)C2CCCCC2)c(OC)c1
InChIInChI=1S/C30H30Cl2N2O3/c1-36-24-16-17-25(26(18-24)37-2)29-33-27(19-8-12-22(31)13-9-19)28(20-10-14-23(32)15-11-20)34(29)30(35)21-6-4-3-5-7-21/h8-18,21,27-28H,3-7H2,1-2H3/t27-,28+/m1/s1
InChIKeyUPUXZAODLLHWQY-IZLXSDGUSA-N
XLogP7.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone?
The IUPAC name of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone (CID 10152795) is [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone is COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)C2CCCCC2)c(OC)c1.
What is the InChIKey of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone?
The InChIKey is UPUXZAODLLHWQY-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H30Cl2N2O3/c1-36-24-16-17-25(26(18-24)37-2)29-33-27(19-8-12-22(31)13-9-19)28(20-10-14-23(32)15-11-20)34(29)30(35)21-6-4-3-5-7-21/h8-18,21,27-28H,3-7H2,1-2H3/t27-,28+/m1/s1.
What are the key properties of [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone?
[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone has a molecular weight of 537.49 g/mol, XLogP of 7.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4,5-bis(4-chlorophenyl)-2-(2,4-dimethoxyphenyl)-4,5-dihydroimidazol-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 10152795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).