[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C48H52N2O11 — CID 165153121

IUPAC[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C48H52N2O11/c1-4-46(52)57-30-12-8-6-10-28-55-40-21-17-39(18-22-40)48(54)61-43-19-14-37(15-20-43)33-49-50-34-38-16-27-45(44(32-38)36(3)51)60-35-59-42-25-23-41(24-26-42)56-29-11-7-9-13-31-58-47(53)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31,35H2,3H3/b49-33+,50-34+
InChIKeyNBGAFCNSZKWOOX-KWAQGTMGSA-N
MW832.95 g/mol
LogP9.31
Rot. Bonds28

About [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 165153121) has the molecular formula C48H52N2O11 and a molecular weight of 832.95 g/mol. Its IUPAC name is [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID165153121
Molecular FormulaC48H52N2O11
Molecular Weight832.95 g/mol
Exact Mass832.36
IUPAC Name[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2C(C)=O)cc1
InChIInChI=1S/C48H52N2O11/c1-4-46(52)57-30-12-8-6-10-28-55-40-21-17-39(18-22-40)48(54)61-43-19-14-37(15-20-43)33-49-50-34-38-16-27-45(44(32-38)36(3)51)60-35-59-42-25-23-41(24-26-42)56-29-11-7-9-13-31-58-47(53)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31,35H2,3H3/b49-33+,50-34+
InChIKeyNBGAFCNSZKWOOX-KWAQGTMGSA-N
XLogP9.31
TPSA157.61 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.95
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
[4-[(E)-[(E)-[3-ethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-(4-isocyanophenyl)phenoxy]ethyl prop-2-enoate
CID 172985150
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[4-[(E)-[(E)-[3,5-dimethoxy-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59532830
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 165153121) is [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(OCOc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2C(C)=O)cc1.
What is the InChIKey of [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is NBGAFCNSZKWOOX-KWAQGTMGSA-N. The full InChI is InChI=1S/C48H52N2O11/c1-4-46(52)57-30-12-8-6-10-28-55-40-21-17-39(18-22-40)48(54)61-43-19-14-37(15-20-43)33-49-50-34-38-16-27-45(44(32-38)36(3)51)60-35-59-42-25-23-41(24-26-42)56-29-11-7-9-13-31-58-47(53)5-2/h4-5,14-27,32-34H,1-2,6-13,28-31,35H2,3H3/b49-33+,50-34+.
What are the key properties of [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 832.95 g/mol, XLogP of 9.31, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(E)-[3-acetyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]methylidenehydrazinylidene]methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 165153121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).