4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole

C39H44N2O6 — CID 89497644

IUPAC4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole
SMILESCC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(OC[C@H](C)n3cnc(C)c3)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C39H44N2O6/c1-26-23-41(25-40-26)27(2)24-44-31-15-13-29(14-16-31)39-38(30-9-8-10-32(21-30)45-36-11-4-6-19-42-36)28(3)34-22-33(17-18-35(34)47-39)46-37-12-5-7-20-43-37/h8-10,13-18,21-23,25,27,36-37,39H,4-7,11-12,19-20,24H2,1-3H3/t27-,36?,37?,39?/m0/s1
InChIKeyOIBDNFNKAVUPTK-FGCUYPENSA-N
MW636.79 g/mol
LogP8.71
Rot. Bonds10

About 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole

4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole (PubChem CID 89497644) has the molecular formula C39H44N2O6 and a molecular weight of 636.79 g/mol. Its IUPAC name is 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole.

Molecular Properties

Compound Name4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole
PubChem CID89497644
Molecular FormulaC39H44N2O6
Molecular Weight636.79 g/mol
Exact Mass636.32
IUPAC Name4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole
SMILESCC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(OC[C@H](C)n3cnc(C)c3)cc2)Oc2ccc(OC3CCCCO3)cc21
InChIInChI=1S/C39H44N2O6/c1-26-23-41(25-40-26)27(2)24-44-31-15-13-29(14-16-31)39-38(30-9-8-10-32(21-30)45-36-11-4-6-19-42-36)28(3)34-22-33(17-18-35(34)47-39)46-37-12-5-7-20-43-37/h8-10,13-18,21-23,25,27,36-37,39H,4-7,11-12,19-20,24H2,1-3H3/t27-,36?,37?,39?/m0/s1
InChIKeyOIBDNFNKAVUPTK-FGCUYPENSA-N
XLogP8.71
TPSA73.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenyl]prop-2-en-1-ol
CID 129079943
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
CID 89497128
2-[4-[2-(2,5-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123449703
4-methyl-6-(oxan-2-yloxy)-2-phenyl-3-(2,4,6-trifluorophenyl)-2H-chromene
CID 177266119
2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123244473
N-[2-methanimidoyl-4-[4-methyl-2-(4-methylphenyl)-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]oxan-2-amine
CID 145193208
2-[4-[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123877385
1-[2-[4-[7-chloro-3-(4-fluorophenyl)-4-methyl-6-(oxan-2-yloxy)-2H-chromen-2-yl]phenoxy]ethyl]-3-(fluoromethyl)azetidine
CID 121409917
(2S)-3-bromo-4-methyl-6-[(2S)-oxan-2-yl]oxy-2H-chromen-2-ol
CID 125486916
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 138541461
(2S)-2-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 118364624
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole?
The IUPAC name of 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole (CID 89497644) is 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole.
What is the SMILES notation for 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole?
The canonical SMILES for 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole is CC1=C(c2cccc(OC3CCCCO3)c2)C(c2ccc(OC[C@H](C)n3cnc(C)c3)cc2)Oc2ccc(OC3CCCCO3)cc21.
What is the InChIKey of 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole?
The InChIKey is OIBDNFNKAVUPTK-FGCUYPENSA-N. The full InChI is InChI=1S/C39H44N2O6/c1-26-23-41(25-40-26)27(2)24-44-31-15-13-29(14-16-31)39-38(30-9-8-10-32(21-30)45-36-11-4-6-19-42-36)28(3)34-22-33(17-18-35(34)47-39)46-37-12-5-7-20-43-37/h8-10,13-18,21-23,25,27,36-37,39H,4-7,11-12,19-20,24H2,1-3H3/t27-,36?,37?,39?/m0/s1.
What are the key properties of 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole?
4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole has a molecular weight of 636.79 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2S)-1-[4-[4-methyl-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]-2H-chromen-2-yl]phenoxy]propan-2-yl]imidazole is sourced from PubChem (CID 89497644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).