[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate

C34H46N2O3 — CID 19866324

IUPAC[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O3/c1-4-6-7-8-9-13-24-38-31-20-18-29(19-21-31)34-35-25-30(26-36-34)28-16-22-32(23-17-28)39-33(37)15-12-10-11-14-27(3)5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyIWEXLKBDFSVABZ-UHFFFAOYSA-N
MW530.75 g/mol
LogP9.45
Rot. Bonds18

About [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate

[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate (PubChem CID 19866324) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate.

Molecular Properties

Compound Name[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
PubChem CID19866324
Molecular FormulaC34H46N2O3
Molecular Weight530.75 g/mol
Exact Mass530.35
IUPAC Name[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O3/c1-4-6-7-8-9-13-24-38-31-20-18-29(19-21-31)34-35-25-30(26-36-34)28-16-22-32(23-17-28)39-33(37)15-12-10-11-14-27(3)5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyIWEXLKBDFSVABZ-UHFFFAOYSA-N
XLogP9.45
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenyl] 6-methylnonanoate
CID 19866265
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The IUPAC name of [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate (CID 19866324) is [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate.
What is the SMILES notation for [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The canonical SMILES for [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate is CCCCCCCCOc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCC(C)CC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
The InChIKey is IWEXLKBDFSVABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-4-6-7-8-9-13-24-38-31-20-18-29(19-21-31)34-35-25-30(26-36-34)28-16-22-32(23-17-28)39-33(37)15-12-10-11-14-27(3)5-2/h16-23,25-27H,4-15,24H2,1-3H3.
What are the key properties of [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate?
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate has a molecular weight of 530.75 g/mol, XLogP of 9.45, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate is sourced from PubChem (CID 19866324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).