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

C31H38N2O3 — CID 54411583

IUPAC[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C31H38N2O3/c1-3-5-7-9-10-11-13-25-23-32-30(33-24-25)26-14-20-29(21-15-26)36-31(34)27-16-18-28(19-17-27)35-22-12-8-6-4-2/h4,14-21,23-24H,2-3,5-13,22H2,1H3
InChIKeyVUNAMBJBBRCMPJ-UHFFFAOYSA-N
MW486.66 g/mol
LogP8.00
Rot. Bonds16

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

[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate (PubChem CID 54411583) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate.

Molecular Properties

Compound Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
PubChem CID54411583
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC Name[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
SMILESC=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C31H38N2O3/c1-3-5-7-9-10-11-13-25-23-32-30(33-24-25)26-14-20-29(21-15-26)36-31(34)27-16-18-28(19-17-27)35-22-12-8-6-4-2/h4,14-21,23-24H,2-3,5-13,22H2,1H3
InChIKeyVUNAMBJBBRCMPJ-UHFFFAOYSA-N
XLogP8.00
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 58.00
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-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949
(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-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The IUPAC name of [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate (CID 54411583) is [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate.
What is the SMILES notation for [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The canonical SMILES for [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate is C=CCCCCOc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
The InChIKey is VUNAMBJBBRCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O3/c1-3-5-7-9-10-11-13-25-23-32-30(33-24-25)26-14-20-29(21-15-26)36-31(34)27-16-18-28(19-17-27)35-22-12-8-6-4-2/h4,14-21,23-24H,2-3,5-13,22H2,1H3.
What are the key properties of [4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate?
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate has a molecular weight of 486.66 g/mol, XLogP of 8.00, 16 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] 4-hex-5-enoxybenzoate is sourced from PubChem (CID 54411583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).