[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C54H52N2O10 — CID 123309807

IUPAC[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C=NN=Cc3c4ccccc4cc4ccccc34)c2)cc1
InChIInChI=1S/C54H52N2O10/c1-3-51(57)63-33-15-7-5-13-31-61-44-25-21-39(22-26-44)53(59)65-46-29-30-50(66-54(60)40-23-27-45(28-24-40)62-32-14-6-8-16-34-64-52(58)4-2)43(36-46)37-55-56-38-49-47-19-11-9-17-41(47)35-42-18-10-12-20-48(42)49/h3-4,9-12,17-30,35-38H,1-2,5-8,13-16,31-34H2
InChIKeyQRPHYDYIQSBHAH-UHFFFAOYSA-N
MW889.01 g/mol
LogP11.22
Rot. Bonds25

About [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 123309807) has the molecular formula C54H52N2O10 and a molecular weight of 889.01 g/mol. Its IUPAC name is [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID123309807
Molecular FormulaC54H52N2O10
Molecular Weight889.01 g/mol
Exact Mass888.36
IUPAC Name[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C=NN=Cc3c4ccccc4cc4ccccc34)c2)cc1
InChIInChI=1S/C54H52N2O10/c1-3-51(57)63-33-15-7-5-13-31-61-44-25-21-39(22-26-44)53(59)65-46-29-30-50(66-54(60)40-23-27-45(28-24-40)62-32-14-6-8-16-34-64-52(58)4-2)43(36-46)37-55-56-38-49-47-19-11-9-17-41(47)35-42-18-10-12-20-48(42)49/h3-4,9-12,17-30,35-38H,1-2,5-8,13-16,31-34H2
InChIKeyQRPHYDYIQSBHAH-UHFFFAOYSA-N
XLogP11.22
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.01
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-[(E)-anthracen-9-ylmethylidenehydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-[1-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]ethyl]cyclohexane-1-carboxylate
CID 172933407
[3-formyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352407
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
[1-[3-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 118100009
[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate
CID 118100011
[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 172964318
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[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
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465

Frequently Asked Questions

What is the IUPAC name of [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 123309807) is [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(C=NN=Cc3c4ccccc4cc4ccccc34)c2)cc1.
What is the InChIKey of [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is QRPHYDYIQSBHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2O10/c1-3-51(57)63-33-15-7-5-13-31-61-44-25-21-39(22-26-44)53(59)65-46-29-30-50(66-54(60)40-23-27-45(28-24-40)62-32-14-6-8-16-34-64-52(58)4-2)43(36-46)37-55-56-38-49-47-19-11-9-17-41(47)35-42-18-10-12-20-48(42)49/h3-4,9-12,17-30,35-38H,1-2,5-8,13-16,31-34H2.
What are the key properties of [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 889.01 g/mol, XLogP of 11.22, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(anthracen-9-ylmethylidenehydrazinylidene)methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 123309807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).