[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate

C31H39ClN2O3 — CID 70423212

IUPAC[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](C)OCC(Cl)CC)cc3)cc2)nc1
InChIInChI=1S/C31H39ClN2O3/c1-4-6-7-8-9-10-24-20-33-31(34-21-24)27-13-11-25(12-14-27)26-15-17-29(18-16-26)37-30(35)19-23(3)36-22-28(32)5-2/h11-18,20-21,23,28H,4-10,19,22H2,1-3H3/t23-,28?/m1/s1
InChIKeyQFRSSVJSLKJXQT-YFIOFSHDSA-N
MW523.12 g/mol
LogP8.04
Rot. Bonds15

About [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate

[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate (PubChem CID 70423212) has the molecular formula C31H39ClN2O3 and a molecular weight of 523.12 g/mol. Its IUPAC name is [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate.

Molecular Properties

Compound Name[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
PubChem CID70423212
Molecular FormulaC31H39ClN2O3
Molecular Weight523.12 g/mol
Exact Mass522.26
IUPAC Name[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
SMILESCCCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](C)OCC(Cl)CC)cc3)cc2)nc1
InChIInChI=1S/C31H39ClN2O3/c1-4-6-7-8-9-10-24-20-33-31(34-21-24)27-13-11-25(12-14-27)26-15-17-29(18-16-26)37-30(35)19-23(3)36-22-28(32)5-2/h11-18,20-21,23,28H,4-10,19,22H2,1-3H3/t23-,28?/m1/s1
InChIKeyQFRSSVJSLKJXQT-YFIOFSHDSA-N
XLogP8.04
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 58.04
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

[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
1-[4-[4-(5-decylpyrimidin-2-yl)phenyl]phenoxy]propan-2-yl 3-fluoropentanoate
CID 54354358
[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866198
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866201
2-[4-(2-chloro-3-methylpentoxy)phenyl]-5-octylpyrimidine
CID 70404361
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate?
The IUPAC name of [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate (CID 70423212) is [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate.
What is the SMILES notation for [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate?
The canonical SMILES for [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate is CCCCCCCc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](C)OCC(Cl)CC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate?
The InChIKey is QFRSSVJSLKJXQT-YFIOFSHDSA-N. The full InChI is InChI=1S/C31H39ClN2O3/c1-4-6-7-8-9-10-24-20-33-31(34-21-24)27-13-11-25(12-14-27)26-15-17-29(18-16-26)37-30(35)19-23(3)36-22-28(32)5-2/h11-18,20-21,23,28H,4-10,19,22H2,1-3H3/t23-,28?/m1/s1.
What are the key properties of [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate?
[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate has a molecular weight of 523.12 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate is sourced from PubChem (CID 70423212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).