5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol

C28H35NO5 — CID 11190496

IUPAC5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol
SMILESOc1c(/C=C/NC2CCCCC2)c(-c2ccccc2CCOC2CCCCO2)cc2c1OCO2
InChIInChI=1S/C28H35NO5/c30-27-23(13-15-29-21-9-2-1-3-10-21)24(18-25-28(27)34-19-33-25)22-11-5-4-8-20(22)14-17-32-26-12-6-7-16-31-26/h4-5,8,11,13,15,18,21,26,29-30H,1-3,6-7,9-10,12,14,16-17,19H2/b15-13+
InChIKeyHIDKIAVLRYIJSH-FYWRMAATSA-N
MW465.59 g/mol
LogP5.77
Rot. Bonds8

About 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol

5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol (PubChem CID 11190496) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol
PubChem CID11190496
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol
SMILESOc1c(/C=C/NC2CCCCC2)c(-c2ccccc2CCOC2CCCCO2)cc2c1OCO2
InChIInChI=1S/C28H35NO5/c30-27-23(13-15-29-21-9-2-1-3-10-21)24(18-25-28(27)34-19-33-25)22-11-5-4-8-20(22)14-17-32-26-12-6-7-16-31-26/h4-5,8,11,13,15,18,21,26,29-30H,1-3,6-7,9-10,12,14,16-17,19H2/b15-13+
InChIKeyHIDKIAVLRYIJSH-FYWRMAATSA-N
XLogP5.77
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

3-[4-methoxy-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-5-yl]-N-methylpropanamide
CID 11282147
[2-[2-(oxan-2-yloxy)ethyl]phenyl]boronic acid
CID 23152918
carbon dioxide;2-[2-[2-(3-cyclohexyl-6-methyl-1H-inden-2-yl)phenyl]ethoxy]oxane
CID 123777573
methyl 3-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]prop-2-enoate
CID 72616107
2-[[2-[[2-[[2-(oxan-2-yloxymethyl)phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10458131
CID 87419221
CID 87419221
2-(2-phenoxyethoxy)oxane
CID 11736193
2-chloro-4-[2-(oxan-2-yloxy)ethyl]phenol
CID 69449644
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
N-[3-(2-methoxyphenyl)prop-2-enyl]-3-(oxan-2-yloxy)propan-1-amine
CID 126823813
2-[2-(2-bromo-5-chlorophenyl)ethoxy]oxane
CID 170630411
2-[(Z)-6-(oxan-2-yloxy)hex-1-enyl]pyridine
CID 10355306

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol?
The IUPAC name of 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol (CID 11190496) is 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol.
What is the SMILES notation for 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol?
The canonical SMILES for 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol is Oc1c(/C=C/NC2CCCCC2)c(-c2ccccc2CCOC2CCCCO2)cc2c1OCO2.
What is the InChIKey of 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol?
The InChIKey is HIDKIAVLRYIJSH-FYWRMAATSA-N. The full InChI is InChI=1S/C28H35NO5/c30-27-23(13-15-29-21-9-2-1-3-10-21)24(18-25-28(27)34-19-33-25)22-11-5-4-8-20(22)14-17-32-26-12-6-7-16-31-26/h4-5,8,11,13,15,18,21,26,29-30H,1-3,6-7,9-10,12,14,16-17,19H2/b15-13+.
What are the key properties of 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol?
5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol has a molecular weight of 465.59 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(cyclohexylamino)ethenyl]-6-[2-[2-(oxan-2-yloxy)ethyl]phenyl]-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11190496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).