3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one

C28H28F2N2O2 — CID 3298135

IUPAC3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)C(=Cc2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H28F2N2O2/c1-2-31-16-18-32(19-17-31)27(33)25(20-24-10-6-7-11-26(24)34-28(29)30)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,20,28H,2,16-19H2,1H3
InChIKeyRXSNIXXJKAKANQ-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.66
Rot. Bonds7

About 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one

3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 3298135) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
PubChem CID3298135
Molecular FormulaC28H28F2N2O2
Molecular Weight462.54 g/mol
Exact Mass462.21
IUPAC Name3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one
SMILESCCN1CCN(C(=O)C(=Cc2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)CC1
InChIInChI=1S/C28H28F2N2O2/c1-2-31-16-18-32(19-17-31)27(33)25(20-24-10-6-7-11-26(24)34-28(29)30)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,20,28H,2,16-19H2,1H3
InChIKeyRXSNIXXJKAKANQ-UHFFFAOYSA-N
XLogP5.66
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one (CID 3298135) is 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is CCN1CCN(C(=O)C(=Cc2ccccc2OC(F)F)c2ccc(-c3ccccc3)cc2)CC1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is RXSNIXXJKAKANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c1-2-31-16-18-32(19-17-31)27(33)25(20-24-10-6-7-11-26(24)34-28(29)30)23-14-12-22(13-15-23)21-8-4-3-5-9-21/h3-15,20,28H,2,16-19H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one?
3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 462.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-1-(4-ethylpiperazin-1-yl)-2-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3298135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).