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

C34H36F2O2 — CID 19107947

IUPAC2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H36F2O2/c1-3-5-6-7-8-24-38-30-17-13-26(14-18-30)25-9-11-27(12-10-25)31-21-22-32(34(36)33(31)35)28-15-19-29(20-16-28)37-23-4-2/h9-22H,3-8,23-24H2,1-2H3
InChIKeyGPKDECGAWHBFOE-UHFFFAOYSA-N
MW514.66 g/mol
LogP10.10
Rot. Bonds13

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

2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene (PubChem CID 19107947) has the molecular formula C34H36F2O2 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
PubChem CID19107947
Molecular FormulaC34H36F2O2
Molecular Weight514.66 g/mol
Exact Mass514.27
IUPAC Name2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
SMILESCCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H36F2O2/c1-3-5-6-7-8-24-38-30-17-13-26(14-18-30)25-9-11-27(12-10-25)31-21-22-32(34(36)33(31)35)28-15-19-29(20-16-28)37-23-4-2/h9-22H,3-8,23-24H2,1-2H3
InChIKeyGPKDECGAWHBFOE-UHFFFAOYSA-N
XLogP10.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene 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-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 19107873
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 19107911
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-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
2,3-difluoro-1-[4-(methoxymethyl)phenyl]-4-(4-octoxyphenyl)benzene
CID 59928905
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
1-(4-decoxyphenyl)-2,3-difluoro-4-[4-[(2R)-2-fluorooctoxy]phenyl]benzene
CID 101044437

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene (CID 19107947) is 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene is CCCCCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene?
The InChIKey is GPKDECGAWHBFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2O2/c1-3-5-6-7-8-24-38-30-17-13-26(14-18-30)25-9-11-27(12-10-25)31-21-22-32(34(36)33(31)35)28-15-19-29(20-16-28)37-23-4-2/h9-22H,3-8,23-24H2,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene?
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene has a molecular weight of 514.66 g/mol, XLogP of 10.10, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene is sourced from PubChem (CID 19107947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).