2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

C27H25ClN4O3 — CID 58585176

IUPAC2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C27H25ClN4O3/c1-30-14-16-31(17-15-30)25-18-29-32(22-8-6-21(28)7-9-22)27(34)26(25)35-24-12-4-20(5-13-24)19-2-10-23(33)11-3-19/h2-13,18,33H,14-17H2,1H3
InChIKeyDPOLCZLTMQJTCU-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.80
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one

2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (PubChem CID 58585176) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
PubChem CID58585176
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
SMILESCN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(O)cc3)cc2)CC1
InChIInChI=1S/C27H25ClN4O3/c1-30-14-16-31(17-15-30)25-18-29-32(22-8-6-21(28)7-9-22)27(34)26(25)35-24-12-4-20(5-13-24)19-2-10-23(33)11-3-19/h2-13,18,33H,14-17H2,1H3
InChIKeyDPOLCZLTMQJTCU-UHFFFAOYSA-N
XLogP4.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one (CID 58585176) is 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is CN1CCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Oc2ccc(-c3ccc(O)cc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
The InChIKey is DPOLCZLTMQJTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-30-14-16-31(17-15-30)25-18-29-32(22-8-6-21(28)7-9-22)27(34)26(25)35-24-12-4-20(5-13-24)19-2-10-23(33)11-3-19/h2-13,18,33H,14-17H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one?
2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one has a molecular weight of 488.98 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[4-(4-hydroxyphenyl)phenoxy]-5-(4-methylpiperazin-1-yl)pyridazin-3-one is sourced from PubChem (CID 58585176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).