(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

C23H29NO2 — CID 101432745

IUPAC(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C23H29NO2/c1-3-5-17-24(18-6-4-2)20-14-11-19(12-15-20)13-16-23(26)21-9-7-8-10-22(21)25/h7-16,25H,3-6,17-18H2,1-2H3/b16-13+
InChIKeyFSLZYZVUAKVYMN-DTQAZKPQSA-N
MW351.49 g/mol
LogP5.69
Rot. Bonds10

About (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one

(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 101432745) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID101432745
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCN(CCCC)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C23H29NO2/c1-3-5-17-24(18-6-4-2)20-14-11-19(12-15-20)13-16-23(26)21-9-7-8-10-22(21)25/h7-16,25H,3-6,17-18H2,1-2H3/b16-13+
InChIKeyFSLZYZVUAKVYMN-DTQAZKPQSA-N
XLogP5.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 101432745) is (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one is CCCCN(CCCC)c1ccc(/C=C/C(=O)c2ccccc2O)cc1.
What is the InChIKey of (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is FSLZYZVUAKVYMN-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-5-17-24(18-6-4-2)20-14-11-19(12-15-20)13-16-23(26)21-9-7-8-10-22(21)25/h7-16,25H,3-6,17-18H2,1-2H3/b16-13+.
What are the key properties of (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 351.49 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dibutylamino)phenyl]-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 101432745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).