[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate

C38H53ClN2O4 — CID 70423138

IUPAC[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@H](C)COCCC(Cl)CCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H53ClN2O4/c1-4-6-8-9-10-11-12-14-25-44-36-27-40-37(41-28-36)33-18-16-31(17-19-33)32-20-22-35(23-21-32)45-38(42)30(3)29-43-26-24-34(39)15-13-7-5-2/h16-23,27-28,30,34H,4-15,24-26,29H2,1-3H3/t30-,34?/m1/s1
InChIKeyUSHZCINAMYOJQA-AMLLJQFGSA-N
MW637.31 g/mol
LogP10.47
Rot. Bonds23

About [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate

[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate (PubChem CID 70423138) has the molecular formula C38H53ClN2O4 and a molecular weight of 637.31 g/mol. Its IUPAC name is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
PubChem CID70423138
Molecular FormulaC38H53ClN2O4
Molecular Weight637.31 g/mol
Exact Mass636.37
IUPAC Name[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@H](C)COCCC(Cl)CCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H53ClN2O4/c1-4-6-8-9-10-11-12-14-25-44-36-27-40-37(41-28-36)33-18-16-31(17-19-33)32-20-22-35(23-21-32)45-38(42)30(3)29-43-26-24-34(39)15-13-7-5-2/h16-23,27-28,30,34H,4-15,24-26,29H2,1-3H3/t30-,34?/m1/s1
InChIKeyUSHZCINAMYOJQA-AMLLJQFGSA-N
XLogP10.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.31
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] [(2R)-octan-2-yl] carbonate
CID 18647369
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[5-[4-(3-fluorooctoxy)phenyl]pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945871
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate?
The IUPAC name of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate (CID 70423138) is [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate.
What is the SMILES notation for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate?
The canonical SMILES for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate is CCCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)[C@H](C)COCCC(Cl)CCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate?
The InChIKey is USHZCINAMYOJQA-AMLLJQFGSA-N. The full InChI is InChI=1S/C38H53ClN2O4/c1-4-6-8-9-10-11-12-14-25-44-36-27-40-37(41-28-36)33-18-16-31(17-19-33)32-20-22-35(23-21-32)45-38(42)30(3)29-43-26-24-34(39)15-13-7-5-2/h16-23,27-28,30,34H,4-15,24-26,29H2,1-3H3/t30-,34?/m1/s1.
What are the key properties of [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate?
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate has a molecular weight of 637.31 g/mol, XLogP of 10.47, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate is sourced from PubChem (CID 70423138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).