7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate

C33H40N4O3 — CID 20721764

IUPAC7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(CCCCC)nn3)cc2)cc1
InChIInChI=1S/C33H40N4O3/c1-3-5-9-12-30-19-22-32(37-36-30)35-26-28-15-13-27(14-16-28)25-34-29-17-20-31(21-18-29)39-23-10-7-6-8-11-24-40-33(38)4-2/h4,13-22,25-26H,2-3,5-12,23-24H2,1H3/b34-25+,35-26+
InChIKeyIYDBMZFMMQRABF-UVYDVINMSA-N
MW540.71 g/mol
LogP7.77
Rot. Bonds18

About 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate

7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate (PubChem CID 20721764) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate.

Molecular Properties

Compound Name7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate
PubChem CID20721764
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(CCCCC)nn3)cc2)cc1
InChIInChI=1S/C33H40N4O3/c1-3-5-9-12-30-19-22-32(37-36-30)35-26-28-15-13-27(14-16-28)25-34-29-17-20-31(21-18-29)39-23-10-7-6-8-11-24-40-33(38)4-2/h4,13-22,25-26H,2-3,5-12,23-24H2,1H3/b34-25+,35-26+
InChIKeyIYDBMZFMMQRABF-UVYDVINMSA-N
XLogP7.77
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate with MolForge

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Related Compounds

6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenol
CID 135553573
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
CID 136865543
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
4-[(4-heptoxyphenyl)methylideneamino]benzoic acid
CID 43836038
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate?
The IUPAC name of 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate (CID 20721764) is 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate.
What is the SMILES notation for 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate?
The canonical SMILES for 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1ccc(/N=C/c2ccc(/C=N/c3ccc(CCCCC)nn3)cc2)cc1.
What is the InChIKey of 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate?
The InChIKey is IYDBMZFMMQRABF-UVYDVINMSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-3-5-9-12-30-19-22-32(37-36-30)35-26-28-15-13-27(14-16-28)25-34-29-17-20-31(21-18-29)39-23-10-7-6-8-11-24-40-33(38)4-2/h4,13-22,25-26H,2-3,5-12,23-24H2,1H3/b34-25+,35-26+.
What are the key properties of 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate?
7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate has a molecular weight of 540.71 g/mol, XLogP of 7.77, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate is sourced from PubChem (CID 20721764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).