[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate

C29H28N4O5 — CID 42631271

IUPAC[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/c3ccc(OC(C)=O)c(OC)c3)nn2)cc1
InChIInChI=1S/C29H28N4O5/c1-19(34)38-27-14-9-20(15-28(27)37-4)18-30-32-29-23(16-22-7-5-6-8-26(22)36-3)17-25(31-33-29)21-10-12-24(35-2)13-11-21/h5-15,17-18H,16H2,1-4H3,(H,32,33)/b30-18+
InChIKeyQSRMZNKMHDNQQV-UXHLAJHPSA-N
MW512.57 g/mol
LogP5.13
Rot. Bonds10

About [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate

[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 42631271) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID42631271
Molecular FormulaC29H28N4O5
Molecular Weight512.57 g/mol
Exact Mass512.21
IUPAC Name[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate
SMILESCOc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/c3ccc(OC(C)=O)c(OC)c3)nn2)cc1
InChIInChI=1S/C29H28N4O5/c1-19(34)38-27-14-9-20(15-28(27)37-4)18-30-32-29-23(16-22-7-5-6-8-26(22)36-3)17-25(31-33-29)21-10-12-24(35-2)13-11-21/h5-15,17-18H,16H2,1-4H3,(H,32,33)/b30-18+
InChIKeyQSRMZNKMHDNQQV-UXHLAJHPSA-N
XLogP5.13
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate (CID 42631271) is [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is COc1ccc(-c2cc(Cc3ccccc3OC)c(N/N=C/c3ccc(OC(C)=O)c(OC)c3)nn2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is QSRMZNKMHDNQQV-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-19(34)38-27-14-9-20(15-28(27)37-4)18-30-32-29-23(16-22-7-5-6-8-26(22)36-3)17-25(31-33-29)21-10-12-24(35-2)13-11-21/h5-15,17-18H,16H2,1-4H3,(H,32,33)/b30-18+.
What are the key properties of [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate?
[2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 512.57 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[6-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]pyridazin-3-yl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 42631271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).