4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol

C26H26N2O3 — CID 78135005

IUPAC4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2ocnc2c1
InChIInChI=1S/C26H26N2O3/c1-3-23(20-8-13-25-24(16-20)28-17-31-25)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-15-14-27-2/h4-13,16-17,27,29H,3,14-15H2,1-2H3
InChIKeyURFHOBGOEQTCDX-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.50
Rot. Bonds8

About 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol

4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol (PubChem CID 78135005) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
PubChem CID78135005
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2ocnc2c1
InChIInChI=1S/C26H26N2O3/c1-3-23(20-8-13-25-24(16-20)28-17-31-25)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-15-14-27-2/h4-13,16-17,27,29H,3,14-15H2,1-2H3
InChIKeyURFHOBGOEQTCDX-UHFFFAOYSA-N
XLogP5.50
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
CID 67847028
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
4-[(E)-1-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol
CID 71617143
4-[2-[4-(4-hydroxybutoxy)phenyl]-1-(4-hydroxyphenyl)but-1-enyl]phenol
CID 16743767
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
CID 123588284
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
CID 149496652
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol?
The IUPAC name of 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol (CID 78135005) is 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol?
The canonical SMILES for 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc2ocnc2c1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol?
The InChIKey is URFHOBGOEQTCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-3-23(20-8-13-25-24(16-20)28-17-31-25)26(18-4-9-21(29)10-5-18)19-6-11-22(12-7-19)30-15-14-27-2/h4-13,16-17,27,29H,3,14-15H2,1-2H3.
What are the key properties of 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol?
4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol has a molecular weight of 414.51 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-5-yl)-1-[4-[2-(methylamino)ethoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 78135005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).