[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate

C29H35FN2O3 — CID 18647472

IUPAC[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](F)CC)cc3)cc2)nc1
InChIInChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-18-34-27-20-31-29(32-21-27)24-12-10-22(11-13-24)23-14-16-26(17-15-23)35-28(33)19-25(30)4-2/h10-17,20-21,25H,3-9,18-19H2,1-2H3/t25-/m0/s1
InChIKeySEWIBNNMUYDDGI-VWLOTQADSA-N
MW478.61 g/mol
LogP7.59
Rot. Bonds14

About [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate

[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate (PubChem CID 18647472) has the molecular formula C29H35FN2O3 and a molecular weight of 478.61 g/mol. Its IUPAC name is [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate.

Molecular Properties

Compound Name[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate
PubChem CID18647472
Molecular FormulaC29H35FN2O3
Molecular Weight478.61 g/mol
Exact Mass478.26
IUPAC Name[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate
SMILESCCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](F)CC)cc3)cc2)nc1
InChIInChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-18-34-27-20-31-29(32-21-27)24-12-10-22(11-13-24)23-14-16-26(17-15-23)35-28(33)19-25(30)4-2/h10-17,20-21,25H,3-9,18-19H2,1-2H3/t25-/m0/s1
InChIKeySEWIBNNMUYDDGI-VWLOTQADSA-N
XLogP7.59
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 57.59
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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Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate?
The IUPAC name of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate (CID 18647472) is [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate.
What is the SMILES notation for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate?
The canonical SMILES for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate is CCCCCCCCOc1cnc(-c2ccc(-c3ccc(OC(=O)C[C@@H](F)CC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate?
The InChIKey is SEWIBNNMUYDDGI-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35FN2O3/c1-3-5-6-7-8-9-18-34-27-20-31-29(32-21-27)24-12-10-22(11-13-24)23-14-16-26(17-15-23)35-28(33)19-25(30)4-2/h10-17,20-21,25H,3-9,18-19H2,1-2H3/t25-/m0/s1.
What are the key properties of [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate?
[4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate has a molecular weight of 478.61 g/mol, XLogP of 7.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-octoxypyrimidin-2-yl)phenyl]phenyl] (3S)-3-fluoropentanoate is sourced from PubChem (CID 18647472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).