[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate

C26H30F2N2O2 — CID 10622973

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@H]3C[C@]34C(F)(F)C43CC3)cc2)nc1
InChIInChI=1S/C26H30F2N2O2/c1-2-3-4-5-6-7-8-18-16-29-22(30-17-18)19-9-11-20(12-10-19)32-23(31)21-15-25(21)24(13-14-24)26(25,27)28/h9-12,16-17,21H,2-8,13-15H2,1H3/t21-,25+/m1/s1
InChIKeyMQEWZTBRRRFQKL-BWKNWUBXSA-N
MW440.53 g/mol
LogP6.39
Rot. Bonds10

About [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate

[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate (PubChem CID 10622973) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
PubChem CID10622973
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
SMILESCCCCCCCCc1cnc(-c2ccc(OC(=O)[C@H]3C[C@]34C(F)(F)C43CC3)cc2)nc1
InChIInChI=1S/C26H30F2N2O2/c1-2-3-4-5-6-7-8-18-16-29-22(30-17-18)19-9-11-20(12-10-19)32-23(31)21-15-25(21)24(13-14-24)26(25,27)28/h9-12,16-17,21H,2-8,13-15H2,1H3/t21-,25+/m1/s1
InChIKeyMQEWZTBRRRFQKL-BWKNWUBXSA-N
XLogP6.39
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-nonylpyrimidin-2-yl)phenyl] 7-cyclopentylheptanoate
CID 19083607
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl] 10-cyclopentyldecanoate
CID 19083460
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(1R,2S)-2-cyclopropylcyclopropyl]butanoate
CID 177438100

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate (CID 10622973) is [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate is CCCCCCCCc1cnc(-c2ccc(OC(=O)[C@H]3C[C@]34C(F)(F)C43CC3)cc2)nc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate?
The InChIKey is MQEWZTBRRRFQKL-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-2-3-4-5-6-7-8-18-16-29-22(30-17-18)19-9-11-20(12-10-19)32-23(31)21-15-25(21)24(13-14-24)26(25,27)28/h9-12,16-17,21H,2-8,13-15H2,1H3/t21-,25+/m1/s1.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate?
[4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate is sourced from PubChem (CID 10622973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).