2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

C29H31ClFN3O3 — CID 143481426

IUPAC2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESCC/C(F)=C\C=C(/C)c1ccc(Oc2c(N3CCC(CO)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-3-24(31)9-4-20(2)22-5-12-26(13-6-22)37-28-27(33-16-14-21(19-35)15-17-33)18-32-34(29(28)36)25-10-7-23(30)8-11-25/h4-13,18,21,35H,3,14-17,19H2,1-2H3/b20-4+,24-9+
InChIKeyZCTQCCZBJRMHEY-CIBYJBKLSA-N
MW524.04 g/mol
LogP6.55
Rot. Bonds8

About 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one

2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 143481426) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID143481426
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one
SMILESCC/C(F)=C\C=C(/C)c1ccc(Oc2c(N3CCC(CO)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1
InChIInChI=1S/C29H31ClFN3O3/c1-3-24(31)9-4-20(2)22-5-12-26(13-6-22)37-28-27(33-16-14-21(19-35)15-17-33)18-32-34(29(28)36)25-10-7-23(30)8-11-25/h4-13,18,21,35H,3,14-17,19H2,1-2H3/b20-4+,24-9+
InChIKeyZCTQCCZBJRMHEY-CIBYJBKLSA-N
XLogP6.55
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one (CID 143481426) is 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is CC/C(F)=C\C=C(/C)c1ccc(Oc2c(N3CCC(CO)CC3)cnn(-c3ccc(Cl)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is ZCTQCCZBJRMHEY-CIBYJBKLSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-3-24(31)9-4-20(2)22-5-12-26(13-6-22)37-28-27(33-16-14-21(19-35)15-17-33)18-32-34(29(28)36)25-10-7-23(30)8-11-25/h4-13,18,21,35H,3,14-17,19H2,1-2H3/b20-4+,24-9+.
What are the key properties of 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one?
2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 524.04 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[4-[(2E,4E)-5-fluorohepta-2,4-dien-2-yl]phenoxy]-5-[4-(hydroxymethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 143481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).