2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol

C28H32F2N2O2 — CID 70263779

IUPAC2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ncc(-c2ccc(-c3ccc(O)c(F)c3F)cc2)cn1
InChIInChI=1S/C28H32F2N2O2/c1-3-4-8-17-34-20(2)9-6-5-7-10-26-31-18-23(19-32-26)21-11-13-22(14-12-21)24-15-16-25(33)28(30)27(24)29/h7,10-16,18-20,33H,3-6,8-9,17H2,1-2H3/b10-7+
InChIKeyOOFATMLWHHFFKM-JXMROGBWSA-N
MW466.57 g/mol
LogP7.57
Rot. Bonds12

About 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol

2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol (PubChem CID 70263779) has the molecular formula C28H32F2N2O2 and a molecular weight of 466.57 g/mol. Its IUPAC name is 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol.

Molecular Properties

Compound Name2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
PubChem CID70263779
Molecular FormulaC28H32F2N2O2
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol
SMILESCCCCCOC(C)CCC/C=C/c1ncc(-c2ccc(-c3ccc(O)c(F)c3F)cc2)cn1
InChIInChI=1S/C28H32F2N2O2/c1-3-4-8-17-34-20(2)9-6-5-7-10-26-31-18-23(19-32-26)21-11-13-22(14-12-21)24-15-16-25(33)28(30)27(24)29/h7,10-16,18-20,33H,3-6,8-9,17H2,1-2H3/b10-7+
InChIKeyOOFATMLWHHFFKM-JXMROGBWSA-N
XLogP7.57
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol 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

2,3-difluoro-4-[4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70262779
5-(2,3-difluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70264027
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
4-[2,3-difluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]phenol
CID 70260854
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263076
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol?
The IUPAC name of 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol (CID 70263779) is 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol.
What is the SMILES notation for 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol?
The canonical SMILES for 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol is CCCCCOC(C)CCC/C=C/c1ncc(-c2ccc(-c3ccc(O)c(F)c3F)cc2)cn1.
What is the InChIKey of 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol?
The InChIKey is OOFATMLWHHFFKM-JXMROGBWSA-N. The full InChI is InChI=1S/C28H32F2N2O2/c1-3-4-8-17-34-20(2)9-6-5-7-10-26-31-18-23(19-32-26)21-11-13-22(14-12-21)24-15-16-25(33)28(30)27(24)29/h7,10-16,18-20,33H,3-6,8-9,17H2,1-2H3/b10-7+.
What are the key properties of 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol?
2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol has a molecular weight of 466.57 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-[4-[2-[(E)-6-pentoxyhept-1-enyl]pyrimidin-5-yl]phenyl]phenol is sourced from PubChem (CID 70263779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).