7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate

C27H36N2O4 — CID 21461537

IUPAC7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1cnc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C27H36N2O4/c1-2-26(30)32-18-10-5-3-4-9-17-31-25-19-28-27(29-20-25)23-15-13-22(14-16-23)21-33-24-11-7-6-8-12-24/h2,13-16,19-20,24H,1,3-12,17-18,21H2
InChIKeyQNEPPSRWTWHGIM-UHFFFAOYSA-N
MW452.60 g/mol
LogP6.05
Rot. Bonds14

About 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate

7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate (PubChem CID 21461537) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate.

Molecular Properties

Compound Name7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
PubChem CID21461537
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1cnc(-c2ccc(COC3CCCCC3)cc2)nc1
InChIInChI=1S/C27H36N2O4/c1-2-26(30)32-18-10-5-3-4-9-17-31-25-19-28-27(29-20-25)23-15-13-22(14-16-23)21-33-24-11-7-6-8-12-24/h2,13-16,19-20,24H,1,3-12,17-18,21H2
InChIKeyQNEPPSRWTWHGIM-UHFFFAOYSA-N
XLogP6.05
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
CID 21461577
[(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
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
CID 22880289
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
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
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
6-[4-[1-[2-[4-(6-prop-2-enylperoxyhexoxy)phenyl]pyrimidin-5-yl]ethenyl]phenoxy]hexyl prop-2-enoate
CID 59938703

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate?
The IUPAC name of 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate (CID 21461537) is 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate.
What is the SMILES notation for 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate?
The canonical SMILES for 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1cnc(-c2ccc(COC3CCCCC3)cc2)nc1.
What is the InChIKey of 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate?
The InChIKey is QNEPPSRWTWHGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-2-26(30)32-18-10-5-3-4-9-17-31-25-19-28-27(29-20-25)23-15-13-22(14-16-23)21-33-24-11-7-6-8-12-24/h2,13-16,19-20,24H,1,3-12,17-18,21H2.
What are the key properties of 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate?
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate has a molecular weight of 452.60 g/mol, XLogP of 6.05, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate is sourced from PubChem (CID 21461537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).