2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

C24H26N2O8 — CID 23295486

IUPAC2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=CC(=O)OCCCCCCc1cnc(-c2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)nc1
InChIInChI=1S/C24H26N2O8/c1-2-18(27)32-12-6-4-3-5-7-15-13-25-21(26-14-15)16-8-10-17(11-9-16)24-33-19(22(28)29)20(34-24)23(30)31/h2,8-11,13-14,19-20,24H,1,3-7,12H2,(H,28,29)(H,30,31)
InChIKeyOSPQDSACMSACAW-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.93
Rot. Bonds12

About 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid

2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 23295486) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID23295486
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid
SMILESC=CC(=O)OCCCCCCc1cnc(-c2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)nc1
InChIInChI=1S/C24H26N2O8/c1-2-18(27)32-12-6-4-3-5-7-15-13-25-21(26-14-15)16-8-10-17(11-9-16)24-33-19(22(28)29)20(34-24)23(30)31/h2,8-11,13-14,19-20,24H,1,3-7,12H2,(H,28,29)(H,30,31)
InChIKeyOSPQDSACMSACAW-UHFFFAOYSA-N
XLogP2.93
TPSA145.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
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'}

Analyze 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid with MolForge

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Related Compounds

7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
CID 54496998
4-(4-phenylphenyl)butyl prop-2-enoate
CID 171768287
[(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
5-pyridin-4-ylpentyl prop-2-enoate
CID 122214790
6-[4-(hydroxymethyl)phenyl]hexyl prop-2-enoate
CID 154679401
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
4-[4-(4-pyridin-4-ylphenyl)phenyl]butyl prop-2-enoate
CID 142376976
octyl 4-(5-octylpyrimidin-2-yl)benzoate
CID 139479974
[(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
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
4-(6-pyridin-2-yl-3-pyridinyl)butyl prop-2-enoate
CID 11087244

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid (CID 23295486) is 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is C=CC(=O)OCCCCCCc1cnc(-c2ccc(C3OC(C(=O)O)C(C(=O)O)O3)cc2)nc1.
What is the InChIKey of 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is OSPQDSACMSACAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-2-18(27)32-12-6-4-3-5-7-15-13-25-21(26-14-15)16-8-10-17(11-9-16)24-33-19(22(28)29)20(34-24)23(30)31/h2,8-11,13-14,19-20,24H,1,3-7,12H2,(H,28,29)(H,30,31).
What are the key properties of 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid?
2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 470.48 g/mol, XLogP of 2.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(6-prop-2-enoyloxyhexyl)pyrimidin-2-yl]phenyl]-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 23295486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).