[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C26H31NO6 — CID 145093741

IUPAC[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILES[H]/N=C/c1cc(CCOC)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C26H31NO6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-24-13-8-20(14-17-30-2)18-22(24)19-27/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3/b27-19+
InChIKeyLUFWTQIWEPDZJQ-ZXVVBBHZSA-N
MW453.54 g/mol
LogP4.76
Rot. Bonds15

About [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 145093741) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID145093741
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILES[H]/N=C/c1cc(CCOC)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C26H31NO6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-24-13-8-20(14-17-30-2)18-22(24)19-27/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3/b27-19+
InChIKeyLUFWTQIWEPDZJQ-ZXVVBBHZSA-N
XLogP4.76
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 145093741) is [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is [H]/N=C/c1cc(CCOC)ccc1OC(=O)c1ccc(OCCCCCCOC(=O)C=C)cc1.
What is the InChIKey of [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is LUFWTQIWEPDZJQ-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H31NO6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-24-13-8-20(14-17-30-2)18-22(24)19-27/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3/b27-19+.
What are the key properties of [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 453.54 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 145093741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).