1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate

C31H40N2O4 — CID 19866153

IUPAC1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-8-9-10-25-11-13-27(14-12-25)30-32-20-28(21-33-30)26-15-17-29(18-16-26)36-22-23(3)37-31(34)24(4)35-19-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3
InChIKeyIZJIOEQQNUJZBO-UHFFFAOYSA-N
MW504.67 g/mol
LogP7.06
Rot. Bonds15

About 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate

1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate (PubChem CID 19866153) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate.

Molecular Properties

Compound Name1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
PubChem CID19866153
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
SMILESCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCC)cc3)cn2)cc1
InChIInChI=1S/C31H40N2O4/c1-5-7-8-9-10-25-11-13-27(14-12-25)30-32-20-28(21-33-30)26-15-17-29(18-16-26)36-22-23(3)37-31(34)24(4)35-19-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3
InChIKeyIZJIOEQQNUJZBO-UHFFFAOYSA-N
XLogP7.06
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
1-[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866108
1-[4-[2-(4-propoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-butoxypropanoate
CID 19866106
1-[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-methylbutanoate
CID 14766686
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866159
1-[4-[2-(4-undecylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl hexanoate
CID 19866150
5-octyl-2-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 18997731
1-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propan-2-yl 3-methylhexanoate
CID 19866173
butyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901415
2-(4-hexoxyphenyl)-5-[4-(2-propoxypropoxy)phenyl]pyrimidine
CID 19866116
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
ethyl 2-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901425

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate?
The IUPAC name of 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate (CID 19866153) is 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate.
What is the SMILES notation for 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate?
The canonical SMILES for 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate is CCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate?
The InChIKey is IZJIOEQQNUJZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-5-7-8-9-10-25-11-13-27(14-12-25)30-32-20-28(21-33-30)26-15-17-29(18-16-26)36-22-23(3)37-31(34)24(4)35-19-6-2/h11-18,20-21,23-24H,5-10,19,22H2,1-4H3.
What are the key properties of 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate?
1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate has a molecular weight of 504.67 g/mol, XLogP of 7.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate is sourced from PubChem (CID 19866153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).