7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate

C20H24N2O3 — CID 140977152

IUPAC7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H24N2O3/c1-2-19(23)25-14-10-5-3-4-9-13-24-18-15-21-20(22-16-18)17-11-7-6-8-12-17/h2,6-8,11-12,15-16H,1,3-5,9-10,13-14H2
InChIKeyRJYIEXURXWJTSQ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.20
Rot. Bonds11

About 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate

7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate (PubChem CID 140977152) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate.

Molecular Properties

Compound Name7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
PubChem CID140977152
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C20H24N2O3/c1-2-19(23)25-14-10-5-3-4-9-13-24-18-15-21-20(22-16-18)17-11-7-6-8-12-17/h2,6-8,11-12,15-16H,1,3-5,9-10,13-14H2
InChIKeyRJYIEXURXWJTSQ-UHFFFAOYSA-N
XLogP4.20
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(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-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
5-(9-prop-2-enoyloxynonoxy)pyridine-2-carboxylic acid
CID 59683870
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
3-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 101392903
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
[(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
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-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate?
The IUPAC name of 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate (CID 140977152) is 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate.
What is the SMILES notation for 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate?
The canonical SMILES for 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1cnc(-c2ccccc2)nc1.
What is the InChIKey of 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate?
The InChIKey is RJYIEXURXWJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-2-19(23)25-14-10-5-3-4-9-13-24-18-15-21-20(22-16-18)17-11-7-6-8-12-17/h2,6-8,11-12,15-16H,1,3-5,9-10,13-14H2.
What are the key properties of 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate?
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate has a molecular weight of 340.42 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate is sourced from PubChem (CID 140977152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).