[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

C30H38N2O2 — CID 18632537

IUPAC[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)nc1
InChIInChI=1S/C30H38N2O2/c1-4-6-7-8-9-10-11-25-21-31-29(32-22-25)26-14-16-27(17-15-26)30(33)34-28-18-12-24(13-19-28)20-23(3)5-2/h12-19,21-23H,4-11,20H2,1-3H3/t23-/m0/s1
InChIKeyIINOWOJPNVHOKW-QHCPKHFHSA-N
MW458.65 g/mol
LogP7.85
Rot. Bonds13

About [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate

[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 18632537) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID18632537
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)nc1
InChIInChI=1S/C30H38N2O2/c1-4-6-7-8-9-10-11-25-21-31-29(32-22-25)26-14-16-27(17-15-26)30(33)34-28-18-12-24(13-19-28)20-23(3)5-2/h12-19,21-23H,4-11,20H2,1-3H3/t23-/m0/s1
InChIKeyIINOWOJPNVHOKW-QHCPKHFHSA-N
XLogP7.85
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 57.85
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-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
[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-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
5-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
CID 18647454
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
[4-(2-butanoyloxypropanoyl)phenyl] 4-(5-heptylpyrimidin-2-yl)benzoate
CID 19810067
[4-(2-hexanoyloxypropanoyl)phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 19810097

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate (CID 18632537) is [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)Oc3ccc(C[C@@H](C)CC)cc3)cc2)nc1.
What is the InChIKey of [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is IINOWOJPNVHOKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-4-6-7-8-9-10-11-25-21-31-29(32-22-25)26-14-16-27(17-15-26)30(33)34-28-18-12-24(13-19-28)20-23(3)5-2/h12-19,21-23H,4-11,20H2,1-3H3/t23-/m0/s1.
What are the key properties of [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate?
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 458.65 g/mol, XLogP of 7.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 18632537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).