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

C30H37ClN2O3 — CID 21246853

IUPAC[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1Cl
InChIInChI=1S/C30H37ClN2O3/c1-3-5-7-9-11-19-35-28-18-15-25(20-27(28)31)30(34)36-26-16-13-24(14-17-26)29-32-21-23(22-33-29)12-10-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3
InChIKeyILRXDZAESJIZSF-UHFFFAOYSA-N
MW509.09 g/mol
LogP8.49
Rot. Bonds15

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

[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate (PubChem CID 21246853) has the molecular formula C30H37ClN2O3 and a molecular weight of 509.09 g/mol. Its IUPAC name is [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate.

Molecular Properties

Compound Name[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
PubChem CID21246853
Molecular FormulaC30H37ClN2O3
Molecular Weight509.09 g/mol
Exact Mass508.25
IUPAC Name[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1Cl
InChIInChI=1S/C30H37ClN2O3/c1-3-5-7-9-11-19-35-28-18-15-25(20-27(28)31)30(34)36-26-16-13-24(14-17-26)29-32-21-23(22-33-29)12-10-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3
InChIKeyILRXDZAESJIZSF-UHFFFAOYSA-N
XLogP8.49
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 58.49
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-octylpyrimidin-2-yl)phenyl] 3-chloro-4-nonoxybenzoate
CID 21246689
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-bromo-4-hexoxybenzoate
CID 21246931
[4-(5-octylpyrimidin-2-yl)phenyl] 3-bromo-4-octoxybenzoate
CID 21246999
[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-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate?
The IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate (CID 21246853) is [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate.
What is the SMILES notation for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate?
The canonical SMILES for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1Cl.
What is the InChIKey of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate?
The InChIKey is ILRXDZAESJIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O3/c1-3-5-7-9-11-19-35-28-18-15-25(20-27(28)31)30(34)36-26-16-13-24(14-17-26)29-32-21-23(22-33-29)12-10-8-6-4-2/h13-18,20-22H,3-12,19H2,1-2H3.
What are the key properties of [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate?
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate has a molecular weight of 509.09 g/mol, XLogP of 8.49, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-heptoxybenzoate is sourced from PubChem (CID 21246853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).