2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine

C27H39F2N3O3 — CID 101442615

IUPAC2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)[C@H](F)CCCCC)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C27H39F2N3O3/c1-3-5-7-8-9-10-12-13-21-18-30-27(31-19-21)22-15-16-26(25(17-22)32(33)34)35-20-24(29)23(28)14-11-6-4-2/h15-19,23-24H,3-14,20H2,1-2H3/t23-,24-/m1/s1
InChIKeyRERZCIRMRRFMJV-DNQXCXABSA-N
MW491.62 g/mol
LogP7.98
Rot. Bonds18

About 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine

2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine (PubChem CID 101442615) has the molecular formula C27H39F2N3O3 and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine
PubChem CID101442615
Molecular FormulaC27H39F2N3O3
Molecular Weight491.62 g/mol
Exact Mass491.30
IUPAC Name2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)[C@H](F)CCCCC)c([N+](=O)[O-])c2)nc1
InChIInChI=1S/C27H39F2N3O3/c1-3-5-7-8-9-10-12-13-21-18-30-27(31-19-21)22-15-16-26(25(17-22)32(33)34)35-20-24(29)23(28)14-11-6-4-2/h15-19,23-24H,3-14,20H2,1-2H3/t23-,24-/m1/s1
InChIKeyRERZCIRMRRFMJV-DNQXCXABSA-N
XLogP7.98
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine?
The IUPAC name of 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine (CID 101442615) is 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(OC[C@@H](F)[C@H](F)CCCCC)c([N+](=O)[O-])c2)nc1.
What is the InChIKey of 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine?
The InChIKey is RERZCIRMRRFMJV-DNQXCXABSA-N. The full InChI is InChI=1S/C27H39F2N3O3/c1-3-5-7-8-9-10-12-13-21-18-30-27(31-19-21)22-15-16-26(25(17-22)32(33)34)35-20-24(29)23(28)14-11-6-4-2/h15-19,23-24H,3-14,20H2,1-2H3/t23-,24-/m1/s1.
What are the key properties of 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine?
2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine has a molecular weight of 491.62 g/mol, XLogP of 7.98, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,3R)-2,3-difluorooctoxy]-3-nitrophenyl]-5-nonylpyrimidine is sourced from PubChem (CID 101442615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).