(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C22H27NO4 — CID 14763369

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H27NO4/c1-6-23(7-2)17-11-8-16(9-12-17)10-14-19(24)18-13-15-20(25-3)22(27-5)21(18)26-4/h8-15H,6-7H2,1-5H3/b14-10+
InChIKeyJBCZNXXLOOLYLT-GXDHUFHOSA-N
MW369.46 g/mol
LogP4.45
Rot. Bonds9

About (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 14763369) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID14763369
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H27NO4/c1-6-23(7-2)17-11-8-16(9-12-17)10-14-19(24)18-13-15-20(25-3)22(27-5)21(18)26-4/h8-15H,6-7H2,1-5H3/b14-10+
InChIKeyJBCZNXXLOOLYLT-GXDHUFHOSA-N
XLogP4.45
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 14763369) is (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JBCZNXXLOOLYLT-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-23(7-2)17-11-8-16(9-12-17)10-14-19(24)18-13-15-20(25-3)22(27-5)21(18)26-4/h8-15H,6-7H2,1-5H3/b14-10+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 369.46 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14763369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).