6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol

C28H31NO2 — CID 66713885

IUPAC6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol
SMILESC=CCc1ccc(-c2ccc(OC(CCNC)c3ccccc3)cc2)c(O)c1CC=C
InChIInChI=1S/C28H31NO2/c1-4-9-21-15-18-26(28(30)25(21)10-5-2)22-13-16-24(17-14-22)31-27(19-20-29-3)23-11-7-6-8-12-23/h4-8,11-18,27,29-30H,1-2,9-10,19-20H2,3H3
InChIKeyBFYJQHUFVQPYKK-UHFFFAOYSA-N
MW413.56 g/mol
LogP6.25
Rot. Bonds11

About 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol

6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol (PubChem CID 66713885) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol.

Molecular Properties

Compound Name6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol
PubChem CID66713885
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol
SMILESC=CCc1ccc(-c2ccc(OC(CCNC)c3ccccc3)cc2)c(O)c1CC=C
InChIInChI=1S/C28H31NO2/c1-4-9-21-15-18-26(28(30)25(21)10-5-2)22-13-16-24(17-14-22)31-27(19-20-29-3)23-11-7-6-8-12-23/h4-8,11-18,27,29-30H,1-2,9-10,19-20H2,3H3
InChIKeyBFYJQHUFVQPYKK-UHFFFAOYSA-N
XLogP6.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol?
The IUPAC name of 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol (CID 66713885) is 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol.
What is the SMILES notation for 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol?
The canonical SMILES for 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol is C=CCc1ccc(-c2ccc(OC(CCNC)c3ccccc3)cc2)c(O)c1CC=C.
What is the InChIKey of 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol?
The InChIKey is BFYJQHUFVQPYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-4-9-21-15-18-26(28(30)25(21)10-5-2)22-13-16-24(17-14-22)31-27(19-20-29-3)23-11-7-6-8-12-23/h4-8,11-18,27,29-30H,1-2,9-10,19-20H2,3H3.
What are the key properties of 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol?
6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol has a molecular weight of 413.56 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]-2,3-bis(prop-2-enyl)phenol is sourced from PubChem (CID 66713885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).