3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one

C23H22N2O2 — CID 76760471

IUPAC3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1cc(N)cc(OCCc2ccc(C=CC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O2/c24-20-14-21(25)16-22(15-20)27-13-12-18-8-6-17(7-9-18)10-11-23(26)19-4-2-1-3-5-19/h1-11,14-16H,12-13,24-25H2
InChIKeyXPVKCRFGXKXPAH-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.37
Rot. Bonds7

About 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one

3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one (PubChem CID 76760471) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
PubChem CID76760471
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one
SMILESNc1cc(N)cc(OCCc2ccc(C=CC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O2/c24-20-14-21(25)16-22(15-20)27-13-12-18-8-6-17(7-9-18)10-11-23(26)19-4-2-1-3-5-19/h1-11,14-16H,12-13,24-25H2
InChIKeyXPVKCRFGXKXPAH-UHFFFAOYSA-N
XLogP4.37
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-[4-[8-(4-ethenylphenyl)octoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026801
(E)-3-[3-ethoxy-4-(2-phenylethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50884823
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
3-[4-[6-(2,4-diaminophenoxy)hexoxy]phenyl]-1-phenylprop-2-en-1-one
CID 67045783
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
(E)-3-[4-[[4-[4-[2-(3,5-diaminophenyl)-2-oxoethyl]phenyl]phenyl]methyl]phenyl]-1-phenylprop-2-en-1-one
CID 58289367
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
1-(4-aminophenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 53405756
2-[3-[3-[4-(3-phenylpropoxy)phenyl]prop-2-enoyl]phenyl]acetic acid
CID 139602199
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one (CID 76760471) is 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one is Nc1cc(N)cc(OCCc2ccc(C=CC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is XPVKCRFGXKXPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c24-20-14-21(25)16-22(15-20)27-13-12-18-8-6-17(7-9-18)10-11-23(26)19-4-2-1-3-5-19/h1-11,14-16H,12-13,24-25H2.
What are the key properties of 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one?
3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 358.44 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-diaminophenoxy)ethyl]phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 76760471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).