10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate

C31H43NO5 — CID 136865543

IUPAC10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCC)cc2)c(O)c1
InChIInChI=1S/C31H43NO5/c1-3-5-12-21-35-28-19-16-27(17-20-28)32-25-26-15-18-29(24-30(26)33)36-22-13-10-8-6-7-9-11-14-23-37-31(34)4-2/h4,15-20,24-25,33H,2-3,5-14,21-23H2,1H3/b32-25+
InChIKeyJEOIJNBRJVKRKR-WGPBWIAQSA-N
MW509.69 g/mol
LogP7.94
Rot. Bonds20

About 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate

10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate (PubChem CID 136865543) has the molecular formula C31H43NO5 and a molecular weight of 509.69 g/mol. Its IUPAC name is 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate.

Molecular Properties

Compound Name10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
PubChem CID136865543
Molecular FormulaC31H43NO5
Molecular Weight509.69 g/mol
Exact Mass509.31
IUPAC Name10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCC)cc2)c(O)c1
InChIInChI=1S/C31H43NO5/c1-3-5-12-21-35-28-19-16-27(17-20-28)32-25-26-15-18-29(24-30(26)33)36-22-13-10-8-6-7-9-11-14-23-37-31(34)4-2/h4,15-20,24-25,33H,2-3,5-14,21-23H2,1H3/b32-25+
InChIKeyJEOIJNBRJVKRKR-WGPBWIAQSA-N
XLogP7.94
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[(4-hexoxyphenyl)iminomethyl]-5-octoxyphenol
CID 136805582
2-[[4-[11-[4-[(2-hydroxy-4-octoxyphenyl)methylideneamino]phenoxy]undecoxy]phenyl]iminomethyl]-5-octoxyphenol
CID 136872509
2-[(4-octoxyphenyl)iminomethyl]-5-pentoxyphenol
CID 136805594
2-[[4-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]phenyl]iminomethyl]-5-octadecoxyphenol
CID 136722312
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
3-[4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-hexadecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912154
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153
5-butoxy-2-[[4-[(4-butoxy-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 136722310
5-heptoxy-2-[(4-methoxyphenyl)iminomethyl]phenol
CID 136805542
2-[(4-decylphenyl)iminomethyl]-5-dodecoxyphenol
CID 136819970

Frequently Asked Questions

What is the IUPAC name of 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate?
The IUPAC name of 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate (CID 136865543) is 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate.
What is the SMILES notation for 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate?
The canonical SMILES for 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCC)cc2)c(O)c1.
What is the InChIKey of 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate?
The InChIKey is JEOIJNBRJVKRKR-WGPBWIAQSA-N. The full InChI is InChI=1S/C31H43NO5/c1-3-5-12-21-35-28-19-16-27(17-20-28)32-25-26-15-18-29(24-30(26)33)36-22-13-10-8-6-7-9-11-14-23-37-31(34)4-2/h4,15-20,24-25,33H,2-3,5-14,21-23H2,1H3/b32-25+.
What are the key properties of 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate?
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate has a molecular weight of 509.69 g/mol, XLogP of 7.94, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate is sourced from PubChem (CID 136865543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).