1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

C29H26ClFN4O2 — CID 137297879

IUPAC1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3CC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H26ClFN4O2/c1-3-18-8-5-6-9-19(18)28-20-16-22(27-24(31)10-7-11-25(27)36)23(30)17-21(20)29(33-32-28)35-14-12-34(13-15-35)26(37)4-2/h4-11,16-17,36H,2-3,12-15H2,1H3
InChIKeyKWZPNWLSUXCBDL-UHFFFAOYSA-N
MW517.00 g/mol
LogP5.86
Rot. Bonds5

About 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297879) has the molecular formula C29H26ClFN4O2 and a molecular weight of 517.00 g/mol. Its IUPAC name is 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297879
Molecular FormulaC29H26ClFN4O2
Molecular Weight517.00 g/mol
Exact Mass516.17
IUPAC Name1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3CC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C29H26ClFN4O2/c1-3-18-8-5-6-9-19(18)28-20-16-22(27-24(31)10-7-11-25(27)36)23(30)17-21(20)29(33-32-28)35-14-12-34(13-15-35)26(37)4-2/h4-11,16-17,36H,2-3,12-15H2,1H3
InChIKeyKWZPNWLSUXCBDL-UHFFFAOYSA-N
XLogP5.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
CID 157266267
CID 157266267
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-[2-(diethylamino)ethylamino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082379
6-chloro-1-(2,6-dimethylphenyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235923
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-methylcinnolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137150337
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
ethane;1-[4-[7-(2-fluoro-6-hydroxyphenyl)-8-methyl-6-propylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 145329387
1-[4-[4-benzyl-7-chloro-6-(5-methyl-1H-indol-4-yl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
CID 164784535
2-(7-chloro-4-phenoxy-1-piperidin-1-ylphthalazin-6-yl)-3-fluorophenol
CID 158777966

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297879) is 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3ccccc3CC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KWZPNWLSUXCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O2/c1-3-18-8-5-6-9-19(18)28-20-16-22(27-24(31)10-7-11-25(27)36)23(30)17-21(20)29(33-32-28)35-14-12-34(13-15-35)26(37)4-2/h4-11,16-17,36H,2-3,12-15H2,1H3.
What are the key properties of 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 517.00 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-4-(2-ethylphenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).