(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one

C31H38N2O3 — CID 11365202

IUPAC(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccccc3OCCN(C)C)c2)c1
InChIInChI=1S/C31H38N2O3/c1-23-19-24(2)21-27(20-23)25-12-14-30(35-17-15-32(3)4)26(22-25)11-13-29(34)28-9-7-8-10-31(28)36-18-16-33(5)6/h7-14,19-22H,15-18H2,1-6H3/b13-11+
InChIKeyUJANORWICPKZMM-ACCUITESSA-N
MW486.66 g/mol
LogP5.75
Rot. Bonds12

About (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one

(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 11365202) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
PubChem CID11365202
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccccc3OCCN(C)C)c2)c1
InChIInChI=1S/C31H38N2O3/c1-23-19-24(2)21-27(20-23)25-12-14-30(35-17-15-32(3)4)26(22-25)11-13-29(34)28-9-7-8-10-31(28)36-18-16-33(5)6/h7-14,19-22H,15-18H2,1-6H3/b13-11+
InChIKeyUJANORWICPKZMM-ACCUITESSA-N
XLogP5.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one (CID 11365202) is (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is Cc1cc(C)cc(-c2ccc(OCCN(C)C)c(/C=C/C(=O)c3ccccc3OCCN(C)C)c2)c1.
What is the InChIKey of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is UJANORWICPKZMM-ACCUITESSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-23-19-24(2)21-27(20-23)25-12-14-30(35-17-15-32(3)4)26(22-25)11-13-29(34)28-9-7-8-10-31(28)36-18-16-33(5)6/h7-14,19-22H,15-18H2,1-6H3/b13-11+.
What are the key properties of (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one?
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 486.66 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 11365202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).