1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

C28H29FN2O3 — CID 68745002

IUPAC1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccc(OC)cc3F)c2)cc1
InChIInChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)27-12-6-21(20-4-8-23(33-2)9-5-20)18-22(27)7-13-28(32)25-11-10-24(34-3)19-26(25)29/h4-13,18-19H,14-17H2,1-3H3
InChIKeyZYOWRXBACFATHN-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.16
Rot. Bonds7

About 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one

1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (PubChem CID 68745002) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
PubChem CID68745002
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccc(OC)cc3F)c2)cc1
InChIInChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)27-12-6-21(20-4-8-23(33-2)9-5-20)18-22(27)7-13-28(32)25-11-10-24(34-3)19-26(25)29/h4-13,18-19H,14-17H2,1-3H3
InChIKeyZYOWRXBACFATHN-UHFFFAOYSA-N
XLogP5.16
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.16
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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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-3-[5-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744086
3-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68744169
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 10253720
1-(2-fluoro-4-methoxyphenyl)-3-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68747246
(E)-1-(2-fluoro-4-methoxyphenyl)-3-[2-(4-methylpiperazin-1-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 11443385
3-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-5-(2-methoxyphenyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 69226978
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[5-(2-methoxyphenyl)-2-(4-methyl-1,4-diazepan-1-yl)phenyl]prop-2-en-1-one
CID 68746656
tert-butyl 4-[4-bromo-2-[3-(2-fluoro-4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl]piperazine-1-carboxylate
CID 68745443
(E)-1-[5-bromo-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-3-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 68746517
(E)-3-[4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]-1-[5-(2-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744805
(E)-3-(2-fluoro-4-methoxyphenyl)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-5-(2-methoxyphenyl)phenyl]prop-2-en-1-one
CID 68744400

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one (CID 68745002) is 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is COc1ccc(-c2ccc(N3CCN(C)CC3)c(C=CC(=O)c3ccc(OC)cc3F)c2)cc1.
What is the InChIKey of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
The InChIKey is ZYOWRXBACFATHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-30-14-16-31(17-15-30)27-12-6-21(20-4-8-23(33-2)9-5-20)18-22(27)7-13-28(32)25-11-10-24(34-3)19-26(25)29/h4-13,18-19H,14-17H2,1-3H3.
What are the key properties of 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one?
1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 460.55 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methoxyphenyl)-3-[5-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 68745002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).