[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

C28H30N2O6 — CID 170647400

IUPAC[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(OC)nc3)cc2)cc1
InChIInChI=1S/C28H30N2O6/c1-20(2)26(31)35-17-7-5-4-6-16-34-24-12-10-22(11-13-24)27(32)36-25-14-8-21(9-15-25)23-18-29-28(33-3)30-19-23/h8-15,18-19H,1,4-7,16-17H2,2-3H3
InChIKeyDKXWRICZIDIHLH-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.43
Rot. Bonds13

About [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate

[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 170647400) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

Compound Name[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
PubChem CID170647400
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Name[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(OC)nc3)cc2)cc1
InChIInChI=1S/C28H30N2O6/c1-20(2)26(31)35-17-7-5-4-6-16-34-24-12-10-22(11-13-24)27(32)36-25-14-8-21(9-15-25)23-18-29-28(33-3)30-19-23/h8-15,18-19H,1,4-7,16-17H2,2-3H3
InChIKeyDKXWRICZIDIHLH-UHFFFAOYSA-N
XLogP5.43
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017
[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809920
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410
[4-[4-(3-hydroxy-2,2-dimethylpropanoyl)oxybutoxy]phenyl] 4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]benzoate
CID 154931544

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The IUPAC name of [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 170647400) is [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.
What is the SMILES notation for [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The canonical SMILES for [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3cnc(OC)nc3)cc2)cc1.
What is the InChIKey of [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
The InChIKey is DKXWRICZIDIHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-20(2)26(31)35-17-7-5-4-6-16-34-24-12-10-22(11-13-24)27(32)36-25-14-8-21(9-15-25)23-18-29-28(33-3)30-19-23/h8-15,18-19H,1,4-7,16-17H2,2-3H3.
What are the key properties of [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 490.56 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 170647400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).