3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one

C28H23NO2 — CID 174557850

IUPAC3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccccc3)ccc2-c2ccccc2N)cc1
InChIInChI=1S/C28H23NO2/c1-31-23-15-13-21(14-16-23)26-19-20(12-18-28(30)22-7-3-2-4-8-22)11-17-24(26)25-9-5-6-10-27(25)29/h2-19H,29H2,1H3
InChIKeyGKIDYMBNEPQPOG-UHFFFAOYSA-N
MW405.50 g/mol
LogP6.51
Rot. Bonds6

About 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one

3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 174557850) has the molecular formula C28H23NO2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one
PubChem CID174557850
Molecular FormulaC28H23NO2
Molecular Weight405.50 g/mol
Exact Mass405.17
IUPAC Name3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1ccc(-c2cc(C=CC(=O)c3ccccc3)ccc2-c2ccccc2N)cc1
InChIInChI=1S/C28H23NO2/c1-31-23-15-13-21(14-16-23)26-19-20(12-18-28(30)22-7-3-2-4-8-22)11-17-24(26)25-9-5-6-10-27(25)29/h2-19H,29H2,1H3
InChIKeyGKIDYMBNEPQPOG-UHFFFAOYSA-N
XLogP6.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one (CID 174557850) is 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one is COc1ccc(-c2cc(C=CC(=O)c3ccccc3)ccc2-c2ccccc2N)cc1.
What is the InChIKey of 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is GKIDYMBNEPQPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO2/c1-31-23-15-13-21(14-16-23)26-19-20(12-18-28(30)22-7-3-2-4-8-22)11-17-24(26)25-9-5-6-10-27(25)29/h2-19H,29H2,1H3.
What are the key properties of 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one?
3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 405.50 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 174557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).