2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile

C27H28N2O3 — CID 15123161

IUPAC2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(C(C#N)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-3-29(4-2)17-18-32-25-15-9-20(10-16-25)26(19-28)27(21-5-11-23(30)12-6-21)22-7-13-24(31)14-8-22/h5-16,30-31H,3-4,17-18H2,1-2H3
InChIKeyMXQOGXRSTWQMEO-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.30
Rot. Bonds9

About 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile

2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 15123161) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
PubChem CID15123161
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile
SMILESCCN(CC)CCOc1ccc(C(C#N)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H28N2O3/c1-3-29(4-2)17-18-32-25-15-9-20(10-16-25)26(19-28)27(21-5-11-23(30)12-6-21)22-7-13-24(31)14-8-22/h5-16,30-31H,3-4,17-18H2,1-2H3
InChIKeyMXQOGXRSTWQMEO-UHFFFAOYSA-N
XLogP5.30
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-(4-fluorophenyl)pent-2-enenitrile
CID 3003787
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
CID 3038049
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
CID 139774948
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]oct-1-enyl]phenol
CID 10620728
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol
CID 67846779
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile (CID 15123161) is 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile is CCN(CC)CCOc1ccc(C(C#N)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is MXQOGXRSTWQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-29(4-2)17-18-32-25-15-9-20(10-16-25)26(19-28)27(21-5-11-23(30)12-6-21)22-7-13-24(31)14-8-22/h5-16,30-31H,3-4,17-18H2,1-2H3.
What are the key properties of 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile?
2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 428.53 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethoxy]phenyl]-3,3-bis(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 15123161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).