4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol

C26H27NO2 — CID 90644081

IUPAC4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
SMILESCNCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIInChI=1S/C26H27NO2/c1-27-16-17-29-23-14-15-25-21(18-23)8-5-9-24(19-6-3-2-4-7-19)26(25)20-10-12-22(28)13-11-20/h2-4,6-7,10-15,18,27-28H,5,8-9,16-17H2,1H3
InChIKeyKMEODEUIEXFXBB-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.29
Rot. Bonds6

About 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol

4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol (PubChem CID 90644081) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
PubChem CID90644081
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
SMILESCNCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIInChI=1S/C26H27NO2/c1-27-16-17-29-23-14-15-25-21(18-23)8-5-9-24(19-6-3-2-4-7-19)26(25)20-10-12-22(28)13-11-20/h2-4,6-7,10-15,18,27-28H,5,8-9,16-17H2,1H3
InChIKeyKMEODEUIEXFXBB-UHFFFAOYSA-N
XLogP5.29
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The IUPAC name of 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol (CID 90644081) is 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol.
What is the SMILES notation for 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The canonical SMILES for 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol is CNCCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The InChIKey is KMEODEUIEXFXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-27-16-17-29-23-14-15-25-21(18-23)8-5-9-24(19-6-3-2-4-7-19)26(25)20-10-12-22(28)13-11-20/h2-4,6-7,10-15,18,27-28H,5,8-9,16-17H2,1H3.
What are the key properties of 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol has a molecular weight of 385.51 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(methylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol is sourced from PubChem (CID 90644081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).