[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate

C29H34N2O3 — CID 54566949

IUPAC[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-3-5-7-9-11-23-21-30-28(31-22-23)24-12-18-27(19-13-24)34-29(32)25-14-16-26(17-15-25)33-20-10-8-6-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3
InChIKeyZUMQOIVMNCUFEX-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.22
Rot. Bonds14

About [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate

[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate (PubChem CID 54566949) has the molecular formula C29H34N2O3 and a molecular weight of 458.60 g/mol. Its IUPAC name is [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate.

Molecular Properties

Compound Name[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
PubChem CID54566949
Molecular FormulaC29H34N2O3
Molecular Weight458.60 g/mol
Exact Mass458.26
IUPAC Name[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1
InChIInChI=1S/C29H34N2O3/c1-3-5-7-9-11-23-21-30-28(31-22-23)24-12-18-27(19-13-24)34-29(32)25-14-16-26(17-15-25)33-20-10-8-6-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3
InChIKeyZUMQOIVMNCUFEX-UHFFFAOYSA-N
XLogP7.22
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[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
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
CID 158056138
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-fluorophenyl) 4-(5-pent-4-enylpyrimidin-2-yl)benzoate
CID 54389192
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The IUPAC name of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate (CID 54566949) is [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate.
What is the SMILES notation for [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The canonical SMILES for [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate is C=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The InChIKey is ZUMQOIVMNCUFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3/c1-3-5-7-9-11-23-21-30-28(31-22-23)24-12-18-27(19-13-24)34-29(32)25-14-16-26(17-15-25)33-20-10-8-6-4-2/h4,12-19,21-22H,2-3,5-11,20H2,1H3.
What are the key properties of [4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate has a molecular weight of 458.60 g/mol, XLogP of 7.22, 14 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] 4-hex-5-enoxybenzoate is sourced from PubChem (CID 54566949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).