[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate

C34H45ClN2O3 — CID 21246689

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Cl
InChIInChI=1S/C34H45ClN2O3/c1-3-5-7-9-11-13-15-23-39-32-22-19-29(24-31(32)35)34(38)40-30-20-17-28(18-21-30)33-36-25-27(26-37-33)16-14-12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3
InChIKeyLHIZXOJYFWKIHH-UHFFFAOYSA-N
MW565.20 g/mol
LogP10.05
Rot. Bonds19

About [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate

[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate (PubChem CID 21246689) has the molecular formula C34H45ClN2O3 and a molecular weight of 565.20 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
PubChem CID21246689
Molecular FormulaC34H45ClN2O3
Molecular Weight565.20 g/mol
Exact Mass564.31
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Cl
InChIInChI=1S/C34H45ClN2O3/c1-3-5-7-9-11-13-15-23-39-32-22-19-29(24-31(32)35)34(38)40-30-20-17-28(18-21-30)33-36-25-27(26-37-33)16-14-12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3
InChIKeyLHIZXOJYFWKIHH-UHFFFAOYSA-N
XLogP10.05
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.20
LogP ≤ 510.05
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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Related Compounds

[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
CID 21246853
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[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-bromo-4-octoxybenzoate
CID 21246738
[4-(5-propylpyrimidin-2-yl)phenyl] 3-chloro-4-octylbenzoate
CID 21247039
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180

Frequently Asked Questions

What is the IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate (CID 21246689) is [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1Cl.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate?
The InChIKey is LHIZXOJYFWKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN2O3/c1-3-5-7-9-11-13-15-23-39-32-22-19-29(24-31(32)35)34(38)40-30-20-17-28(18-21-30)33-36-25-27(26-37-33)16-14-12-10-8-6-4-2/h17-22,24-26H,3-16,23H2,1-2H3.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate has a molecular weight of 565.20 g/mol, XLogP of 10.05, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate is sourced from PubChem (CID 21246689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).