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

C27H21Cl2FN4O2 — CID 137297914

IUPAC1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H21Cl2FN4O2/c1-2-24(36)33-10-12-34(13-11-33)27-18-15-21(29)19(25-22(30)8-5-9-23(25)35)14-17(18)26(31-32-27)16-6-3-4-7-20(16)28/h2-9,14-15,35H,1,10-13H2
InChIKeyUAZUYPJAHGAJEQ-UHFFFAOYSA-N
MW523.40 g/mol
LogP5.95
Rot. Bonds4

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

1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137297914) has the molecular formula C27H21Cl2FN4O2 and a molecular weight of 523.40 g/mol. Its IUPAC name is 1-[4-[7-chloro-4-(2-chlorophenyl)-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-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137297914
Molecular FormulaC27H21Cl2FN4O2
Molecular Weight523.40 g/mol
Exact Mass522.10
IUPAC Name1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nnc(-c3ccccc3Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C27H21Cl2FN4O2/c1-2-24(36)33-10-12-34(13-11-33)27-18-15-21(29)19(25-22(30)8-5-9-23(25)35)14-17(18)26(31-32-27)16-6-3-4-7-20(16)28/h2-9,14-15,35H,1,10-13H2
InChIKeyUAZUYPJAHGAJEQ-UHFFFAOYSA-N
XLogP5.95
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 55.95
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-chloro-4-(2-chlorophenyl)-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-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one (CID 137297914) is 1-[4-[7-chloro-4-(2-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nnc(-c3ccccc3Cl)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UAZUYPJAHGAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2FN4O2/c1-2-24(36)33-10-12-34(13-11-33)27-18-15-21(29)19(25-22(30)8-5-9-23(25)35)14-17(18)26(31-32-27)16-6-3-4-7-20(16)28/h2-9,14-15,35H,1,10-13H2.
What are the key properties of 1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-chloro-4-(2-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 523.40 g/mol, XLogP of 5.95, 4 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-chlorophenyl)-6-(2-fluoro-6-hydroxyphenyl)phthalazin-1-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137297914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).