2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one

C26H25ClN2O4 — CID 66674085

IUPAC2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCCOC1(Cl)C=CC(n2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)cc2=O)=CC1
InChIInChI=1S/C26H25ClN2O4/c1-4-33-26(27)15-13-20(14-16-26)29-24(30)17-23(18-5-9-21(31-2)10-6-18)25(28-29)19-7-11-22(32-3)12-8-19/h5-15,17H,4,16H2,1-3H3
InChIKeyCHOIHOSEEMGDLV-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.37
Rot. Bonds7

About 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one

2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one (PubChem CID 66674085) has the molecular formula C26H25ClN2O4 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one
PubChem CID66674085
Molecular FormulaC26H25ClN2O4
Molecular Weight464.95 g/mol
Exact Mass464.15
IUPAC Name2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one
SMILESCCOC1(Cl)C=CC(n2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)cc2=O)=CC1
InChIInChI=1S/C26H25ClN2O4/c1-4-33-26(27)15-13-20(14-16-26)29-24(30)17-23(18-5-9-21(31-2)10-6-18)25(28-29)19-7-11-22(32-3)12-8-19/h5-15,17H,4,16H2,1-3H3
InChIKeyCHOIHOSEEMGDLV-UHFFFAOYSA-N
XLogP5.37
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one (CID 66674085) is 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one is CCOC1(Cl)C=CC(n2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)cc2=O)=CC1.
What is the InChIKey of 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
The InChIKey is CHOIHOSEEMGDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4/c1-4-33-26(27)15-13-20(14-16-26)29-24(30)17-23(18-5-9-21(31-2)10-6-18)25(28-29)19-7-11-22(32-3)12-8-19/h5-15,17H,4,16H2,1-3H3.
What are the key properties of 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one?
2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one has a molecular weight of 464.95 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-4-ethoxycyclohexa-1,5-dien-1-yl)-5,6-bis(4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 66674085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).