5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H33F4NO3 — CID 166841550

IUPAC5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(CCN(CO)CCCF)cc3)c3ccc(O)cc3CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H33F4NO3/c1-39-25-11-13-27(29(19-25)31(33,34)35)28-5-2-4-23-18-24(38)10-12-26(23)30(28)22-8-6-21(7-9-22)14-17-36(20-37)16-3-15-32/h6-13,18-19,37-38H,2-5,14-17,20H2,1H3
InChIKeyGRAXPUXIMOADDI-UHFFFAOYSA-N
MW543.60 g/mol
LogP6.87
Rot. Bonds10

About 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 166841550) has the molecular formula C31H33F4NO3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID166841550
Molecular FormulaC31H33F4NO3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCOc1ccc(C2=C(c3ccc(CCN(CO)CCCF)cc3)c3ccc(O)cc3CCC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H33F4NO3/c1-39-25-11-13-27(29(19-25)31(33,34)35)28-5-2-4-23-18-24(38)10-12-26(23)30(28)22-8-6-21(7-9-22)14-17-36(20-37)16-3-15-32/h6-13,18-19,37-38H,2-5,14-17,20H2,1H3
InChIKeyGRAXPUXIMOADDI-UHFFFAOYSA-N
XLogP6.87
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.60
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 166841550) is 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is COc1ccc(C2=C(c3ccc(CCN(CO)CCCF)cc3)c3ccc(O)cc3CCC2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is GRAXPUXIMOADDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4NO3/c1-39-25-11-13-27(29(19-25)31(33,34)35)28-5-2-4-23-18-24(38)10-12-26(23)30(28)22-8-6-21(7-9-22)14-17-36(20-37)16-3-15-32/h6-13,18-19,37-38H,2-5,14-17,20H2,1H3.
What are the key properties of 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 543.60 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-fluoropropyl(hydroxymethyl)amino]ethyl]phenyl]-6-[4-methoxy-2-(trifluoromethyl)phenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 166841550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).