6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate

C32H45NO4 — CID 102071844

IUPAC6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C32H45NO4/c1-3-5-6-7-8-9-10-13-24-36-31-22-18-29(19-23-31)33-27-28-16-20-30(21-17-28)35-25-14-11-12-15-26-37-32(34)4-2/h4,16-23,27H,2-3,5-15,24-26H2,1H3/b33-27+
InChIKeyPFHRHLKXOUQFIQ-MUGXBBEHSA-N
MW507.72 g/mol
LogP8.63
Rot. Bonds21

About 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate

6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate (PubChem CID 102071844) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
PubChem CID102071844
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C32H45NO4/c1-3-5-6-7-8-9-10-13-24-36-31-22-18-29(19-23-31)33-27-28-16-20-30(21-17-28)35-25-14-11-12-15-26-37-32(34)4-2/h4,16-23,27H,2-3,5-15,24-26H2,1H3/b33-27+
InChIKeyPFHRHLKXOUQFIQ-MUGXBBEHSA-N
XLogP8.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
7-[4-[[4-[(6-pentylpyridazin-3-yl)iminomethyl]phenyl]methylideneamino]phenoxy]heptyl prop-2-enoate
CID 20721764
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
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
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
4-[4-[[4-[2-[3-methyl-4-[2-methyl-4-[2-[4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl]ethynyl]phenyl]phenyl]ethynyl]phenyl]iminomethyl]phenoxy]butyl prop-2-enoate
CID 171459654
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate (CID 102071844) is 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is PFHRHLKXOUQFIQ-MUGXBBEHSA-N. The full InChI is InChI=1S/C32H45NO4/c1-3-5-6-7-8-9-10-13-24-36-31-22-18-29(19-23-31)33-27-28-16-20-30(21-17-28)35-25-14-11-12-15-26-37-32(34)4-2/h4,16-23,27H,2-3,5-15,24-26H2,1H3/b33-27+.
What are the key properties of 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate?
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 507.72 g/mol, XLogP of 8.63, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 102071844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).