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

C27H29NO2 — CID 14065243

IUPAC4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
SMILESCN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIInChI=1S/C27H29NO2/c1-28(2)17-18-30-24-15-16-26-22(19-24)9-6-10-25(20-7-4-3-5-8-20)27(26)21-11-13-23(29)14-12-21/h3-5,7-8,11-16,19,29H,6,9-10,17-18H2,1-2H3
InChIKeyXILXHFIVXUTXFG-UHFFFAOYSA-N
MW399.53 g/mol
LogP5.63
Rot. Bonds6

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

4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol (PubChem CID 14065243) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
PubChem CID14065243
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol
SMILESCN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1
InChIInChI=1S/C27H29NO2/c1-28(2)17-18-30-24-15-16-26-22(19-24)9-6-10-25(20-7-4-3-5-8-20)27(26)21-11-13-23(29)14-12-21/h3-5,7-8,11-16,19,29H,6,9-10,17-18H2,1-2H3
InChIKeyXILXHFIVXUTXFG-UHFFFAOYSA-N
XLogP5.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The IUPAC name of 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol (CID 14065243) is 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol is CN(C)CCOc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(O)cc1.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
The InChIKey is XILXHFIVXUTXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-28(2)17-18-30-24-15-16-26-22(19-24)9-6-10-25(20-7-4-3-5-8-20)27(26)21-11-13-23(29)14-12-21/h3-5,7-8,11-16,19,29H,6,9-10,17-18H2,1-2H3.
What are the key properties of 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol?
4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol has a molecular weight of 399.53 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethoxy]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenol is sourced from PubChem (CID 14065243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).