1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate

C34H46N2O4 — CID 19866113

IUPAC1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O4/c1-5-7-9-10-11-13-28-14-16-30(17-15-28)33-35-23-31(24-36-33)29-18-20-32(21-19-29)39-25-26(3)40-34(37)27(4)38-22-12-8-6-2/h14-21,23-24,26-27H,5-13,22,25H2,1-4H3
InChIKeyCZMYBUUATLEZNJ-UHFFFAOYSA-N
MW546.75 g/mol
LogP8.23
Rot. Bonds18

About 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate

1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate (PubChem CID 19866113) has the molecular formula C34H46N2O4 and a molecular weight of 546.75 g/mol. Its IUPAC name is 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate.

Molecular Properties

Compound Name1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
PubChem CID19866113
Molecular FormulaC34H46N2O4
Molecular Weight546.75 g/mol
Exact Mass546.35
IUPAC Name1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
SMILESCCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1
InChIInChI=1S/C34H46N2O4/c1-5-7-9-10-11-13-28-14-16-30(17-15-28)33-35-23-31(24-36-33)29-18-20-32(21-19-29)39-25-26(3)40-34(37)27(4)38-22-12-8-6-2/h14-21,23-24,26-27H,5-13,22,25H2,1-4H3
InChIKeyCZMYBUUATLEZNJ-UHFFFAOYSA-N
XLogP8.23
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[2-(4-hexylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-propoxypropanoate
CID 19866153
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
hexyl 2-[4-[2-(4-dodecylphenyl)pyrimidin-5-yl]phenoxy]propanoate
CID 19901437
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
1-[4-[2-(4-tridecoxyphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl pentanoate
CID 19866142
2-(4-nonylphenyl)-5-[4-(3,3,3-trifluoro-2-pentoxypropoxy)phenyl]pyrimidine
CID 22913252
butyl 2-[4-[5-(4-pentylphenyl)pyrimidin-2-yl]phenoxy]propanoate
CID 19901434

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The IUPAC name of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate (CID 19866113) is 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate.
What is the SMILES notation for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The canonical SMILES for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate is CCCCCCCc1ccc(-c2ncc(-c3ccc(OCC(C)OC(=O)C(C)OCCCCC)cc3)cn2)cc1.
What is the InChIKey of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
The InChIKey is CZMYBUUATLEZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N2O4/c1-5-7-9-10-11-13-28-14-16-30(17-15-28)33-35-23-31(24-36-33)29-18-20-32(21-19-29)39-25-26(3)40-34(37)27(4)38-22-12-8-6-2/h14-21,23-24,26-27H,5-13,22,25H2,1-4H3.
What are the key properties of 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate?
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate has a molecular weight of 546.75 g/mol, XLogP of 8.23, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate is sourced from PubChem (CID 19866113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).