[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

C31H38N2O5 — CID 67947830

IUPAC[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)Oc3ccc(C(C)OC(=O)CCC)cc3)cn2)cc1
InChIInChI=1S/C31H38N2O5/c1-4-6-7-8-9-10-20-36-27-16-14-25(15-17-27)30-32-21-26(22-33-30)31(35)38-28-18-12-24(13-19-28)23(3)37-29(34)11-5-2/h12-19,21-23H,4-11,20H2,1-3H3
InChIKeyMCXVREICSTZYNM-UHFFFAOYSA-N
MW518.65 g/mol
LogP7.51
Rot. Bonds15

About [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate

[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (PubChem CID 67947830) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
PubChem CID67947830
Molecular FormulaC31H38N2O5
Molecular Weight518.65 g/mol
Exact Mass518.28
IUPAC Name[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ncc(C(=O)Oc3ccc(C(C)OC(=O)CCC)cc3)cn2)cc1
InChIInChI=1S/C31H38N2O5/c1-4-6-7-8-9-10-20-36-27-16-14-25(15-17-27)30-32-21-26(22-33-30)31(35)38-28-18-12-24(13-19-28)23(3)37-29(34)11-5-2/h12-19,21-23H,4-11,20H2,1-3H3
InChIKeyMCXVREICSTZYNM-UHFFFAOYSA-N
XLogP7.51
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[4-(4-nonoxyphenyl)phenyl]ethyl pentanoate
CID 139693790
1-[4-(4-tridecoxyphenyl)phenyl]ethyl undecanoate
CID 139693507
1-[4-(4-octoxyphenyl)phenyl]ethyl hexanoate
CID 14323892
1-[4-(4-pentoxyphenyl)phenyl]ethyl dodecanoate
CID 139693483
1-[4-[2-(4-undecoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693602
1-[4-[2-(4-nonoxyphenyl)phenyl]phenyl]ethyl butanoate
CID 139693943
1-[4-(4-butoxyphenyl)phenyl]ethyl tridecanoate
CID 139693676
1-[4-(4-butoxyphenyl)phenyl]ethyl dodecanoate
CID 139694035
4-[4-(5-octoxypyrimidin-2-yl)phenoxy]butan-2-yl butanoate
CID 19823074
[4-(1-octadecoxyethyl)phenyl] 4-(4-pentadecoxyphenyl)benzoate
CID 15044551
[4-(1-hexoxyethyl)phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 15044537
[4-(1-icosoxyethyl)phenyl] 4-(4-hexoxyphenyl)benzoate
CID 15044521

Frequently Asked Questions

What is the IUPAC name of [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The IUPAC name of [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate (CID 67947830) is [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is CCCCCCCCOc1ccc(-c2ncc(C(=O)Oc3ccc(C(C)OC(=O)CCC)cc3)cn2)cc1.
What is the InChIKey of [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
The InChIKey is MCXVREICSTZYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-4-6-7-8-9-10-20-36-27-16-14-25(15-17-27)30-32-21-26(22-33-30)31(35)38-28-18-12-24(13-19-28)23(3)37-29(34)11-5-2/h12-19,21-23H,4-11,20H2,1-3H3.
What are the key properties of [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate?
[4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate has a molecular weight of 518.65 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-butanoyloxyethyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 67947830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).