[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol

C21H27BrN2O2 — CID 143153106

IUPAC[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol
SMILESC=C(/C=C(Br)\C=C/COC)CCc1ccccc1C1=NCC(CO)N1C
InChIInChI=1S/C21H27BrN2O2/c1-16(13-18(22)8-6-12-26-3)10-11-17-7-4-5-9-20(17)21-23-14-19(15-25)24(21)2/h4-9,13,19,25H,1,10-12,14-15H2,2-3H3/b8-6-,18-13+
InChIKeyUJUJBDUUCSAKHS-GAVYAKIISA-N
MW419.36 g/mol
LogP3.71
Rot. Bonds9

About [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol

[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol (PubChem CID 143153106) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol
PubChem CID143153106
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol
SMILESC=C(/C=C(Br)\C=C/COC)CCc1ccccc1C1=NCC(CO)N1C
InChIInChI=1S/C21H27BrN2O2/c1-16(13-18(22)8-6-12-26-3)10-11-17-7-4-5-9-20(17)21-23-14-19(15-25)24(21)2/h4-9,13,19,25H,1,10-12,14-15H2,2-3H3/b8-6-,18-13+
InChIKeyUJUJBDUUCSAKHS-GAVYAKIISA-N
XLogP3.71
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol?
The IUPAC name of [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol (CID 143153106) is [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol.
What is the SMILES notation for [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol?
The canonical SMILES for [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol is C=C(/C=C(Br)\C=C/COC)CCc1ccccc1C1=NCC(CO)N1C.
What is the InChIKey of [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol?
The InChIKey is UJUJBDUUCSAKHS-GAVYAKIISA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-16(13-18(22)8-6-12-26-3)10-11-17-7-4-5-9-20(17)21-23-14-19(15-25)24(21)2/h4-9,13,19,25H,1,10-12,14-15H2,2-3H3/b8-6-,18-13+.
What are the key properties of [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol?
[2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol has a molecular weight of 419.36 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4E,6Z)-5-bromo-8-methoxy-3-methylideneocta-4,6-dienyl]phenyl]-3-methyl-4,5-dihydroimidazol-4-yl]methanol is sourced from PubChem (CID 143153106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).