6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate

C47H49N5O8 — CID 18979515

IUPAC6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1cnc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C47H49N5O8/c1-3-44(53)57-25-11-7-5-9-23-55-40-29-49-46(50-30-40)38-18-13-35(14-19-38)33-59-42-22-17-37(28-48)27-43(42)60-34-36-15-20-39(21-16-36)47-51-31-41(32-52-47)56-24-10-6-8-12-26-58-45(54)4-2/h3-4,13-22,27,29-32H,1-2,5-12,23-26,33-34H2
InChIKeyPMUVHLJGBRCAKA-UHFFFAOYSA-N
MW811.94 g/mol
LogP8.97
Rot. Bonds26

About 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate

6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate (PubChem CID 18979515) has the molecular formula C47H49N5O8 and a molecular weight of 811.94 g/mol. Its IUPAC name is 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate
PubChem CID18979515
Molecular FormulaC47H49N5O8
Molecular Weight811.94 g/mol
Exact Mass811.36
IUPAC Name6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1cnc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C47H49N5O8/c1-3-44(53)57-25-11-7-5-9-23-55-40-29-49-46(50-30-40)38-18-13-35(14-19-38)33-59-42-22-17-37(28-48)27-43(42)60-34-36-15-20-39(21-16-36)47-51-31-41(32-52-47)56-24-10-6-8-12-26-58-45(54)4-2/h3-4,13-22,27,29-32H,1-2,5-12,23-26,33-34H2
InChIKeyPMUVHLJGBRCAKA-UHFFFAOYSA-N
XLogP8.97
TPSA164.87 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.94
LogP ≤ 58.97
H-Bond Donors ≤ 50
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'}

Analyze 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate with MolForge

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Related Compounds

11-[2-[4-[[4-cyano-2-[[4-[5-(11-prop-2-enoyloxyundecoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyundecyl prop-2-enoate
CID 18979472
9-[4-[4-[(2-cyanophenoxy)methyl]phenyl]phenoxy]nonyl prop-2-enoate
CID 22445810
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate (CID 18979515) is 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1cnc(-c2ccc(COc3ccc(C#N)cc3OCc3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1.
What is the InChIKey of 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate?
The InChIKey is PMUVHLJGBRCAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N5O8/c1-3-44(53)57-25-11-7-5-9-23-55-40-29-49-46(50-30-40)38-18-13-35(14-19-38)33-59-42-22-17-37(28-48)27-43(42)60-34-36-15-20-39(21-16-36)47-51-31-41(32-52-47)56-24-10-6-8-12-26-58-45(54)4-2/h3-4,13-22,27,29-32H,1-2,5-12,23-26,33-34H2.
What are the key properties of 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate?
6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate has a molecular weight of 811.94 g/mol, XLogP of 8.97, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[4-cyano-2-[[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]phenyl]methoxy]phenoxy]methyl]phenyl]pyrimidin-5-yl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 18979515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).