[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate

C30H40N2O4 — CID 19017290

IUPAC[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)C=C)cc2)nc1
InChIInChI=1S/C30H40N2O4/c1-4-6-7-8-9-10-11-12-17-29(34)36-27-22-31-30(32-23-27)26-20-18-25(19-21-26)16-14-13-15-24(3)35-28(33)5-2/h4-5,18-24H,1-2,6-17H2,3H3
InChIKeyJNAXSNJNBTVETD-UHFFFAOYSA-N
MW492.66 g/mol
LogP7.19
Rot. Bonds18

About [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate

[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate (PubChem CID 19017290) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate.

Molecular Properties

Compound Name[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
PubChem CID19017290
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)C=C)cc2)nc1
InChIInChI=1S/C30H40N2O4/c1-4-6-7-8-9-10-11-12-17-29(34)36-27-22-31-30(32-23-27)26-20-18-25(19-21-26)16-14-13-15-24(3)35-28(33)5-2/h4-5,18-24H,1-2,6-17H2,3H3
InChIKeyJNAXSNJNBTVETD-UHFFFAOYSA-N
XLogP7.19
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate?
The IUPAC name of [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate (CID 19017290) is [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate.
What is the SMILES notation for [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate?
The canonical SMILES for [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate is C=CCCCCCCCCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)C=C)cc2)nc1.
What is the InChIKey of [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate?
The InChIKey is JNAXSNJNBTVETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-4-6-7-8-9-10-11-12-17-29(34)36-27-22-31-30(32-23-27)26-20-18-25(19-21-26)16-14-13-15-24(3)35-28(33)5-2/h4-5,18-24H,1-2,6-17H2,3H3.
What are the key properties of [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate?
[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate has a molecular weight of 492.66 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate is sourced from PubChem (CID 19017290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).