[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C32H32N2O10 — CID 118880191

IUPAC[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)nn2)cc1
InChIInChI=1S/C32H32N2O10/c1-3-29(35)41-21-7-5-19-39-25-13-9-23(10-14-25)31(37)43-27-17-18-28(34-33-27)44-32(38)24-11-15-26(16-12-24)40-20-6-8-22-42-30(36)4-2/h3-4,9-18H,1-2,5-8,19-22H2
InChIKeyBENULMPCDKVNGQ-UHFFFAOYSA-N
MW604.61 g/mol
LogP4.69
Rot. Bonds18

About [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 118880191) has the molecular formula C32H32N2O10 and a molecular weight of 604.61 g/mol. Its IUPAC name is [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID118880191
Molecular FormulaC32H32N2O10
Molecular Weight604.61 g/mol
Exact Mass604.21
IUPAC Name[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)nn2)cc1
InChIInChI=1S/C32H32N2O10/c1-3-29(35)41-21-7-5-19-39-25-13-9-23(10-14-25)31(37)43-27-17-18-28(34-33-27)44-32(38)24-11-15-26(16-12-24)40-20-6-8-22-42-30(36)4-2/h3-4,9-18H,1-2,5-8,19-22H2
InChIKeyBENULMPCDKVNGQ-UHFFFAOYSA-N
XLogP4.69
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 118880191) is [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)nn2)cc1.
What is the InChIKey of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is BENULMPCDKVNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O10/c1-3-29(35)41-21-7-5-19-39-25-13-9-23(10-14-25)31(37)43-27-17-18-28(34-33-27)44-32(38)24-11-15-26(16-12-24)40-20-6-8-22-42-30(36)4-2/h3-4,9-18H,1-2,5-8,19-22H2.
What are the key properties of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 604.61 g/mol, XLogP of 4.69, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 118880191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).