[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate

C29H35ClN2O2 — CID 21246962

IUPAC[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C29H35ClN2O2/c1-3-5-7-9-11-22-20-31-28(32-21-22)24-15-17-26(18-16-24)34-29(33)25-14-13-23(27(30)19-25)12-10-8-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyVQVWSWRXGMRXGP-UHFFFAOYSA-N
MW479.06 g/mol
LogP8.26
Rot. Bonds13

About [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate

[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate (PubChem CID 21246962) has the molecular formula C29H35ClN2O2 and a molecular weight of 479.06 g/mol. Its IUPAC name is [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate.

Molecular Properties

Compound Name[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
PubChem CID21246962
Molecular FormulaC29H35ClN2O2
Molecular Weight479.06 g/mol
Exact Mass478.24
IUPAC Name[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1
InChIInChI=1S/C29H35ClN2O2/c1-3-5-7-9-11-22-20-31-28(32-21-22)24-15-17-26(18-16-24)34-29(33)25-14-13-23(27(30)19-25)12-10-8-6-4-2/h13-21H,3-12H2,1-2H3
InChIKeyVQVWSWRXGMRXGP-UHFFFAOYSA-N
XLogP8.26
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.06
LogP ≤ 58.26
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-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-bromo-4-hexylbenzoate
CID 21247003
[4-(5-pentylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21247010
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-cyano-4-nonylbenzoate
CID 21247058
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-cyano-4-octylbenzoate
CID 21246904
[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

Frequently Asked Questions

What is the IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate (CID 21246962) is [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate.
What is the SMILES notation for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The canonical SMILES for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate is CCCCCCc1cnc(-c2ccc(OC(=O)c3ccc(CCCCCC)c(Cl)c3)cc2)nc1.
What is the InChIKey of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
The InChIKey is VQVWSWRXGMRXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O2/c1-3-5-7-9-11-22-20-31-28(32-21-22)24-15-17-26(18-16-24)34-29(33)25-14-13-23(27(30)19-25)12-10-8-6-4-2/h13-21H,3-12H2,1-2H3.
What are the key properties of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate?
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate has a molecular weight of 479.06 g/mol, XLogP of 8.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate is sourced from PubChem (CID 21246962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).