2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine

C31H32F4N2O2 — CID 20621747

IUPAC2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine
SMILESC=CCC/C=C/C1COC(c2cnc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)c(F)c3F)nc2)OC1
InChIInChI=1S/C31H32F4N2O2/c1-3-5-7-9-10-20-18-38-31(39-19-20)22-16-36-30(37-17-22)25-15-14-24(28(34)29(25)35)23-13-12-21(11-8-6-4-2)26(32)27(23)33/h3,9-10,12-17,20,31H,1,4-8,11,18-19H2,2H3/b10-9+
InChIKeyISYHCADKZYMQKP-MDZDMXLPSA-N
MW540.60 g/mol
LogP8.28
Rot. Bonds11

About 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine

2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine (PubChem CID 20621747) has the molecular formula C31H32F4N2O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine
PubChem CID20621747
Molecular FormulaC31H32F4N2O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine
SMILESC=CCC/C=C/C1COC(c2cnc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)c(F)c3F)nc2)OC1
InChIInChI=1S/C31H32F4N2O2/c1-3-5-7-9-10-20-18-38-31(39-19-20)22-16-36-30(37-17-22)25-15-14-24(28(34)29(25)35)23-13-12-21(11-8-6-4-2)26(32)27(23)33/h3,9-10,12-17,20,31H,1,4-8,11,18-19H2,2H3/b10-9+
InChIKeyISYHCADKZYMQKP-MDZDMXLPSA-N
XLogP8.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine?
The IUPAC name of 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine (CID 20621747) is 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine.
What is the SMILES notation for 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine?
The canonical SMILES for 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine is C=CCC/C=C/C1COC(c2cnc(-c3ccc(-c4ccc(CCCCC)c(F)c4F)c(F)c3F)nc2)OC1.
What is the InChIKey of 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine?
The InChIKey is ISYHCADKZYMQKP-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H32F4N2O2/c1-3-5-7-9-10-20-18-38-31(39-19-20)22-16-36-30(37-17-22)25-15-14-24(28(34)29(25)35)23-13-12-21(11-8-6-4-2)26(32)27(23)33/h3,9-10,12-17,20,31H,1,4-8,11,18-19H2,2H3/b10-9+.
What are the key properties of 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine?
2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine has a molecular weight of 540.60 g/mol, XLogP of 8.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-difluoro-4-pentylphenyl)-2,3-difluorophenyl]-5-[5-[(1E)-hexa-1,5-dienyl]-1,3-dioxan-2-yl]pyrimidine is sourced from PubChem (CID 20621747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).