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

C28H24ClFN4O3 — CID 137297923

IUPAC1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H24ClFN4O3/c1-3-25(36)33-11-13-34(14-12-33)28-19-16-21(29)20(26-22(30)8-6-9-23(26)35)15-18(19)27(31-32-28)17-7-4-5-10-24(17)37-2/h3-10,15-16,35H,1,11-14H2,2H3
InChIKeyXBAGEJJGCQFWRR-UHFFFAOYSA-N
MW518.98 g/mol
LogP5.31
Rot. Bonds5

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

1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297923) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297923
Molecular FormulaC28H24ClFN4O3
Molecular Weight518.98 g/mol
Exact Mass518.15
IUPAC Name1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H24ClFN4O3/c1-3-25(36)33-11-13-34(14-12-33)28-19-16-21(29)20(26-22(30)8-6-9-23(26)35)15-18(19)27(31-32-28)17-7-4-5-10-24(17)37-2/h3-10,15-16,35H,1,11-14H2,2H3
InChIKeyXBAGEJJGCQFWRR-UHFFFAOYSA-N
XLogP5.31
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.98
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297923) is 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3ccccc3OC)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XBAGEJJGCQFWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c1-3-25(36)33-11-13-34(14-12-33)28-19-16-21(29)20(26-22(30)8-6-9-23(26)35)15-18(19)27(31-32-28)17-7-4-5-10-24(17)37-2/h3-10,15-16,35H,1,11-14H2,2H3.
What are the key properties of 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 518.98 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(2-methoxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).