(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

C29H28N2OS — CID 71129645

IUPAC(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC1=CCC([C@@H]2NC(SCc3ccc(OCc4ccccc4)cc3)=N[C@@H]2c2ccccc2)C=C1
InChIInChI=1S/C29H28N2OS/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25/h1-14,16-19,25,27-28H,15,20-21H2,(H,30,31)/t25?,27-,28+/m1/s1
InChIKeyIODKZEWTMIDTKS-INXLQGPBSA-N
MW452.62 g/mol
LogP6.70
Rot. Bonds7

About (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole

(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 71129645) has the molecular formula C29H28N2OS and a molecular weight of 452.62 g/mol. Its IUPAC name is (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID71129645
Molecular FormulaC29H28N2OS
Molecular Weight452.62 g/mol
Exact Mass452.19
IUPAC Name(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC1=CCC([C@@H]2NC(SCc3ccc(OCc4ccccc4)cc3)=N[C@@H]2c2ccccc2)C=C1
InChIInChI=1S/C29H28N2OS/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25/h1-14,16-19,25,27-28H,15,20-21H2,(H,30,31)/t25?,27-,28+/m1/s1
InChIKeyIODKZEWTMIDTKS-INXLQGPBSA-N
XLogP6.70
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,5R)-4,5-diphenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 68569380
(2S)-2-(4-phenylmethoxyphenyl)azetidine;hydrochloride
CID 171196929
(S)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171230786
(R)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171211184
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
1-[(1S)-2,2-dichlorocyclopropyl]-4-phenylmethoxybenzene
CID 125154534
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001
(S)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171230787
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole (CID 71129645) is (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is C1=CCC([C@@H]2NC(SCc3ccc(OCc4ccccc4)cc3)=N[C@@H]2c2ccccc2)C=C1.
What is the InChIKey of (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is IODKZEWTMIDTKS-INXLQGPBSA-N. The full InChI is InChI=1S/C29H28N2OS/c1-4-10-22(11-5-1)20-32-26-18-16-23(17-19-26)21-33-29-30-27(24-12-6-2-7-13-24)28(31-29)25-14-8-3-9-15-25/h1-14,16-19,25,27-28H,15,20-21H2,(H,30,31)/t25?,27-,28+/m1/s1.
What are the key properties of (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole?
(4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 452.62 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-cyclohexa-2,4-dien-1-yl-4-phenyl-2-[(4-phenylmethoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 71129645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).