2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol

C33H37NO4 — CID 138555285

IUPAC2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
SMILESCc1c(C#Cc2ccc(CNCCO)c(OCC3CCCCC3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H37NO4/c1-24-27(8-5-9-30(24)28-14-15-31-33(21-28)37-19-18-36-31)12-10-25-11-13-29(22-34-16-17-35)32(20-25)38-23-26-6-3-2-4-7-26/h5,8-9,11,13-15,20-21,26,34-35H,2-4,6-7,16-19,22-23H2,1H3
InChIKeyHYQBTSNENHTMEI-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.87
Rot. Bonds8

About 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol

2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol (PubChem CID 138555285) has the molecular formula C33H37NO4 and a molecular weight of 511.66 g/mol. Its IUPAC name is 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
PubChem CID138555285
Molecular FormulaC33H37NO4
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol
SMILESCc1c(C#Cc2ccc(CNCCO)c(OCC3CCCCC3)c2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H37NO4/c1-24-27(8-5-9-30(24)28-14-15-31-33(21-28)37-19-18-36-31)12-10-25-11-13-29(22-34-16-17-35)32(20-25)38-23-26-6-3-2-4-7-26/h5,8-9,11,13-15,20-21,26,34-35H,2-4,6-7,16-19,22-23H2,1H3
InChIKeyHYQBTSNENHTMEI-UHFFFAOYSA-N
XLogP5.87
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol (CID 138555285) is 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol is Cc1c(C#Cc2ccc(CNCCO)c(OCC3CCCCC3)c2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol?
The InChIKey is HYQBTSNENHTMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4/c1-24-27(8-5-9-30(24)28-14-15-31-33(21-28)37-19-18-36-31)12-10-25-11-13-29(22-34-16-17-35)32(20-25)38-23-26-6-3-2-4-7-26/h5,8-9,11,13-15,20-21,26,34-35H,2-4,6-7,16-19,22-23H2,1H3.
What are the key properties of 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol?
2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol has a molecular weight of 511.66 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexylmethoxy)-4-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethynyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 138555285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).