[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate

C30H45ClN2O3 — CID 67941444

IUPAC[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCCCC)cc2)cn1
InChIInChI=1S/C30H45ClN2O3/c1-4-6-8-10-12-14-16-28(31)24(3)29(34)36-27-19-17-25(18-20-27)26-22-32-30(33-23-26)35-21-15-13-11-9-7-5-2/h17-20,22-24,28H,4-16,21H2,1-3H3/t24-,28-/m1/s1
InChIKeyPUVQEGILRDKKDG-UFHPHHKVSA-N
MW517.15 g/mol
LogP8.78
Rot. Bonds19

About [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate

[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate (PubChem CID 67941444) has the molecular formula C30H45ClN2O3 and a molecular weight of 517.15 g/mol. Its IUPAC name is [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate.

Molecular Properties

Compound Name[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
PubChem CID67941444
Molecular FormulaC30H45ClN2O3
Molecular Weight517.15 g/mol
Exact Mass516.31
IUPAC Name[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
SMILESCCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCCCC)cc2)cn1
InChIInChI=1S/C30H45ClN2O3/c1-4-6-8-10-12-14-16-28(31)24(3)29(34)36-27-19-17-25(18-20-27)26-22-32-30(33-23-26)35-21-15-13-11-9-7-5-2/h17-20,22-24,28H,4-16,21H2,1-3H3/t24-,28-/m1/s1
InChIKeyPUVQEGILRDKKDG-UFHPHHKVSA-N
XLogP8.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.15
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
5-(4-decoxyphenyl)-2-[(5R)-5-fluoroheptoxy]pyrimidine
CID 101074691
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
CID 70423138
[3-(5-nonylpyrazin-2-yl)phenyl] (2S,3R)-3-chloro-2-methylnonanoate
CID 67941418
[4-(2-octoxypyrimidin-5-yl)phenyl] trifluoromethanesulfonate
CID 23238465
(4-phenylphenyl) 2-methyloctanoate
CID 20667906
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384

Frequently Asked Questions

What is the IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate?
The IUPAC name of [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate (CID 67941444) is [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate.
What is the SMILES notation for [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate?
The canonical SMILES for [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate is CCCCCCCCOc1ncc(-c2ccc(OC(=O)[C@H](C)[C@H](Cl)CCCCCCCC)cc2)cn1.
What is the InChIKey of [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate?
The InChIKey is PUVQEGILRDKKDG-UFHPHHKVSA-N. The full InChI is InChI=1S/C30H45ClN2O3/c1-4-6-8-10-12-14-16-28(31)24(3)29(34)36-27-19-17-25(18-20-27)26-22-32-30(33-23-26)35-21-15-13-11-9-7-5-2/h17-20,22-24,28H,4-16,21H2,1-3H3/t24-,28-/m1/s1.
What are the key properties of [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate?
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate has a molecular weight of 517.15 g/mol, XLogP of 8.78, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate is sourced from PubChem (CID 67941444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).