[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate

C39H48N4O6 — CID 144914311

IUPAC[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate
SMILESC=C/C(N)=N\CCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC/N=C(/N)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C39H48N4O6/c1-4-36(40)42-24-10-6-8-12-26-46-32-18-14-30(15-19-32)38(44)48-34-22-23-35(29(3)28-34)49-39(45)31-16-20-33(21-17-31)47-27-13-9-7-11-25-43-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3,(H2,40,42)(H2,41,43)
InChIKeyIWCYVQIPUXRSQL-UHFFFAOYSA-N
MW668.84 g/mol
LogP7.40
Rot. Bonds22

About [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate

[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate (PubChem CID 144914311) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate
PubChem CID144914311
Molecular FormulaC39H48N4O6
Molecular Weight668.84 g/mol
Exact Mass668.36
IUPAC Name[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate
SMILESC=C/C(N)=N\CCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC/N=C(/N)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C39H48N4O6/c1-4-36(40)42-24-10-6-8-12-26-46-32-18-14-30(15-19-32)38(44)48-34-22-23-35(29(3)28-34)49-39(45)31-16-20-33(21-17-31)47-27-13-9-7-11-25-43-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3,(H2,40,42)(H2,41,43)
InChIKeyIWCYVQIPUXRSQL-UHFFFAOYSA-N
XLogP7.40
TPSA147.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[4-[2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxybenzoyl]oxyethyl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;2-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl]ethyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 160787074
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-[3-[3-[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxy]-2,2-bis[3-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]propoxymethyl]propoxy]propoxy]benzoate
CID 101221730

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate?
The IUPAC name of [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate (CID 144914311) is [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate.
What is the SMILES notation for [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate?
The canonical SMILES for [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate is C=C/C(N)=N\CCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCC/N=C(/N)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate?
The InChIKey is IWCYVQIPUXRSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-4-36(40)42-24-10-6-8-12-26-46-32-18-14-30(15-19-32)38(44)48-34-22-23-35(29(3)28-34)49-39(45)31-16-20-33(21-17-31)47-27-13-9-7-11-25-43-37(41)5-2/h4-5,14-23,28H,1-2,6-13,24-27H2,3H3,(H2,40,42)(H2,41,43).
What are the key properties of [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate?
[4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate has a molecular weight of 668.84 g/mol, XLogP of 7.40, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoyl]oxy-3-methylphenyl] 4-[6-(1-aminoprop-2-enylideneamino)hexoxy]benzoate is sourced from PubChem (CID 144914311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).