1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene

C33H34F2O2 — CID 19107879

IUPAC1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H34F2O2/c1-3-5-6-7-8-23-37-29-17-13-25(14-18-29)24-9-11-26(12-10-24)30-21-22-31(33(35)32(30)34)27-15-19-28(20-16-27)36-4-2/h9-22H,3-8,23H2,1-2H3
InChIKeyCJNHJQJXZOJBSV-UHFFFAOYSA-N
MW500.63 g/mol
LogP9.71
Rot. Bonds12

About 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene

1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene (PubChem CID 19107879) has the molecular formula C33H34F2O2 and a molecular weight of 500.63 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
PubChem CID19107879
Molecular FormulaC33H34F2O2
Molecular Weight500.63 g/mol
Exact Mass500.25
IUPAC Name1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1
InChIInChI=1S/C33H34F2O2/c1-3-5-6-7-8-23-37-29-17-13-25(14-18-29)24-9-11-26(12-10-24)30-21-22-31(33(35)32(30)34)27-15-19-28(20-16-27)36-4-2/h9-22H,3-8,23H2,1-2H3
InChIKeyCJNHJQJXZOJBSV-UHFFFAOYSA-N
XLogP9.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(6-methoxyhexoxy)phenyl]benzene
CID 90049279
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene (CID 19107879) is 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene is CCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCC)cc4)c(F)c3F)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene?
The InChIKey is CJNHJQJXZOJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2O2/c1-3-5-6-7-8-23-37-29-17-13-25(14-18-29)24-9-11-26(12-10-24)30-21-22-31(33(35)32(30)34)27-15-19-28(20-16-27)36-4-2/h9-22H,3-8,23H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene?
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene has a molecular weight of 500.63 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene is sourced from PubChem (CID 19107879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).