[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

C55H57NO12 — CID 149057594

IUPAC[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)nc(Oc2ccc(O)cc2)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc23)cc1
InChIInChI=1S/C55H57NO12/c1-3-51(58)64-35-11-7-5-9-33-62-42-21-13-39(14-22-42)17-31-53(60)66-45-27-29-47-48-30-28-46(38-50(48)56-55(49(47)37-45)68-44-25-19-41(57)20-26-44)67-54(61)32-18-40-15-23-43(24-16-40)63-34-10-6-8-12-36-65-52(59)4-2/h3-4,13-16,19-30,37-38,57H,1-2,5-12,17-18,31-36H2
InChIKeyQLDKIJJCAMMPDD-UHFFFAOYSA-N
MW924.06 g/mol
LogP11.30
Rot. Bonds28

About [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate

[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (PubChem CID 149057594) has the molecular formula C55H57NO12 and a molecular weight of 924.06 g/mol. Its IUPAC name is [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.

Molecular Properties

Compound Name[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
PubChem CID149057594
Molecular FormulaC55H57NO12
Molecular Weight924.06 g/mol
Exact Mass923.39
IUPAC Name[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
SMILESC=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)nc(Oc2ccc(O)cc2)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc23)cc1
InChIInChI=1S/C55H57NO12/c1-3-51(58)64-35-11-7-5-9-33-62-42-21-13-39(14-22-42)17-31-53(60)66-45-27-29-47-48-30-28-46(38-50(48)56-55(49(47)37-45)68-44-25-19-41(57)20-26-44)67-54(61)32-18-40-15-23-43(24-16-40)63-34-10-6-8-12-36-65-52(59)4-2/h3-4,13-16,19-30,37-38,57H,1-2,5-12,17-18,31-36H2
InChIKeyQLDKIJJCAMMPDD-UHFFFAOYSA-N
XLogP11.30
TPSA166.01 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.06
LogP ≤ 511.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-O-[6-(4-hexoxyphenoxy)-8-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxycarbonyl]phenanthridin-3-yl] 1-O-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 147405909
[9,9-dimethyl-7-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]fluoren-2-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 121311031
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
[4-[4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenyl]sulfonylphenyl] butanoate
CID 59747450
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 170841969
[3-[3-[3-[3-[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]propanoyloxy]phenyl]-6-[2-(2-prop-2-enoyloxyethoxy)ethoxy]quinoxalin-2-yl]phenyl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate
CID 148817601
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 6-oxohexanoate
CID 121441027
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
4-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyl]cyclohexane-1-carboxylic acid
CID 135188765
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The IUPAC name of [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate (CID 149057594) is [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate.
What is the SMILES notation for [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The canonical SMILES for [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is C=CC(=O)OCCCCCCOc1ccc(CCC(=O)Oc2ccc3c(c2)nc(Oc2ccc(O)cc2)c2cc(OC(=O)CCc4ccc(OCCCCCCOC(=O)C=C)cc4)ccc23)cc1.
What is the InChIKey of [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
The InChIKey is QLDKIJJCAMMPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57NO12/c1-3-51(58)64-35-11-7-5-9-33-62-42-21-13-39(14-22-42)17-31-53(60)66-45-27-29-47-48-30-28-46(38-50(48)56-55(49(47)37-45)68-44-25-19-41(57)20-26-44)67-54(61)32-18-40-15-23-43(24-16-40)63-34-10-6-8-12-36-65-52(59)4-2/h3-4,13-16,19-30,37-38,57H,1-2,5-12,17-18,31-36H2.
What are the key properties of [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate?
[6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate has a molecular weight of 924.06 g/mol, XLogP of 11.30, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxyphenoxy)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoyloxy]phenanthridin-8-yl] 3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]propanoate is sourced from PubChem (CID 149057594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).