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

C31H32N2O10 — CID 134218639

IUPAC[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(C)=O)cc3)nn2)cc1
InChIInChI=1S/C31H32N2O10/c1-3-29(35)41-21-7-6-20-40-26-14-10-24(11-15-26)31(37)43-28-17-16-27(32-33-28)42-30(36)23-8-12-25(13-9-23)39-19-5-4-18-38-22(2)34/h3,8-17H,1,4-7,18-21H2,2H3
InChIKeyRUXBOHPKTQQAEZ-UHFFFAOYSA-N
MW592.60 g/mol
LogP4.53
Rot. Bonds17

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

[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate (PubChem CID 134218639) has the molecular formula C31H32N2O10 and a molecular weight of 592.60 g/mol. Its IUPAC name is [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate.

Molecular Properties

Compound Name[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
PubChem CID134218639
Molecular FormulaC31H32N2O10
Molecular Weight592.60 g/mol
Exact Mass592.21
IUPAC Name[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(C)=O)cc3)nn2)cc1
InChIInChI=1S/C31H32N2O10/c1-3-29(35)41-21-7-6-20-40-26-14-10-24(11-15-26)31(37)43-28-17-16-27(32-33-28)42-30(36)23-8-12-25(13-9-23)39-19-5-4-18-38-22(2)34/h3,8-17H,1,4-7,18-21H2,2H3
InChIKeyRUXBOHPKTQQAEZ-UHFFFAOYSA-N
XLogP4.53
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 54.53
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'}

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Related Compounds

[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118880191
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
CID 58451738
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2,3,5,6-tetrafluoro-4-[4-(18-prop-2-enoyloxyoctadecoxy)benzoyl]oxyphenyl] 4-(18-prop-2-enoyloxyoctadecoxy)benzoate
CID 157289822
[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
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-(2-hydroxyethoxycarbonyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 168764528
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxy)benzoate;methyl 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158691914

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate?
The IUPAC name of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate (CID 134218639) is [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate.
What is the SMILES notation for [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate?
The canonical SMILES for [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(C)=O)cc3)nn2)cc1.
What is the InChIKey of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate?
The InChIKey is RUXBOHPKTQQAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O10/c1-3-29(35)41-21-7-6-20-40-26-14-10-24(11-15-26)31(37)43-28-17-16-27(32-33-28)42-30(36)23-8-12-25(13-9-23)39-19-5-4-18-38-22(2)34/h3,8-17H,1,4-7,18-21H2,2H3.
What are the key properties of [6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate?
[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate has a molecular weight of 592.60 g/mol, XLogP of 4.53, 17 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-acetyloxybutoxy)benzoate is sourced from PubChem (CID 134218639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).