2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

C38H36FN3O5 — CID 123172840

IUPAC2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3ccc(Cc4c(C)c(O)c(/C=C/Cc5nc6ccc(F)cc6[nH]5)c(C)c4O)cc3o2)c(C)c1O
InChIInChI=1S/C38H36FN3O5/c1-19-20(2)36(44)26(21(3)35(19)43)9-7-11-34-42-30-14-12-24(17-32(30)47-34)16-28-23(5)37(45)27(22(4)38(28)46)8-6-10-33-40-29-15-13-25(39)18-31(29)41-33/h6-9,12-15,17-18,43-46H,10-11,16H2,1-5H3,(H,40,41)/b8-6+,9-7+
InChIKeyXIGLRFQYJQGLJI-CDJQDVQCSA-N
MW633.72 g/mol
LogP8.31
Rot. Bonds8

About 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol

2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (PubChem CID 123172840) has the molecular formula C38H36FN3O5 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.

Molecular Properties

Compound Name2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
PubChem CID123172840
Molecular FormulaC38H36FN3O5
Molecular Weight633.72 g/mol
Exact Mass633.26
IUPAC Name2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
SMILESCc1c(C)c(O)c(/C=C/Cc2nc3ccc(Cc4c(C)c(O)c(/C=C/Cc5nc6ccc(F)cc6[nH]5)c(C)c4O)cc3o2)c(C)c1O
InChIInChI=1S/C38H36FN3O5/c1-19-20(2)36(44)26(21(3)35(19)43)9-7-11-34-42-30-14-12-24(17-32(30)47-34)16-28-23(5)37(45)27(22(4)38(28)46)8-6-10-33-40-29-15-13-25(39)18-31(29)41-33/h6-9,12-15,17-18,43-46H,10-11,16H2,1-5H3,(H,40,41)/b8-6+,9-7+
InChIKeyXIGLRFQYJQGLJI-CDJQDVQCSA-N
XLogP8.31
TPSA135.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 58.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol with MolForge

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Related Compounds

US10022387, Example 51
CID 122447498
US10022387, Example 80
CID 122447555
US10022387, Example 60
CID 122447560
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxy-phenyl)methyl]-6-[4-[2-(dimethyl-amino)ethoxy]phenyl]isoindolin-1-one;hydrochloride
CID 164884007
9-hydroxy-2-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]-3H-benzo[e]benzimidazole-7-carboxylic acid
CID 22566654
2-(1H-benzimidazol-2-yl)-6-(3,4-difluorophenyl)-1,3-benzoxazole;2,2,2-trifluoroacetic acid
CID 122447497
N-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-2-fluorophenyl]ethanesulfinamide
CID 122495053
2-[[2-[(E)-3-[4-[[2-[(3E)-3-(2,5-dihydroxy-3,6-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)propyl]-1,3-benzothiazol-6-yl]methyl]-2,5-dihydroxy-3,6-dimethylphenyl]prop-2-enyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123381836
2-[[2-[(3E)-3-[(4E)-4-[[2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-1,3-benzothiazol-6-yl]methylidene]-2,5-dihydroxy-3,6-dimethylcyclohexa-2,5-dien-1-ylidene]propyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123423823
6-[4-(4,5-dimethyl-1,3-oxazol-2-yl)phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 135313309
2-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507130
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;methane;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium;3-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1H-benzimidazol-3-ium;3,4,4-trimethyl-2-(2-methylphenyl)-5H-1,3-oxazol-3-ium
CID 161111991

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The IUPAC name of 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol (CID 123172840) is 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol.
What is the SMILES notation for 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The canonical SMILES for 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is Cc1c(C)c(O)c(/C=C/Cc2nc3ccc(Cc4c(C)c(O)c(/C=C/Cc5nc6ccc(F)cc6[nH]5)c(C)c4O)cc3o2)c(C)c1O.
What is the InChIKey of 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
The InChIKey is XIGLRFQYJQGLJI-CDJQDVQCSA-N. The full InChI is InChI=1S/C38H36FN3O5/c1-19-20(2)36(44)26(21(3)35(19)43)9-7-11-34-42-30-14-12-24(17-32(30)47-34)16-28-23(5)37(45)27(22(4)38(28)46)8-6-10-33-40-29-15-13-25(39)18-31(29)41-33/h6-9,12-15,17-18,43-46H,10-11,16H2,1-5H3,(H,40,41)/b8-6+,9-7+.
What are the key properties of 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol?
2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol has a molecular weight of 633.72 g/mol, XLogP of 8.31, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[6-[[4-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzoxazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol is sourced from PubChem (CID 123172840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).