1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene

C32H30F4O3 — CID 89430006

IUPAC1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C32H30F4O3/c1-3-5-19-38-28-17-16-27(31(35)32(28)36)22-8-13-25(14-9-22)39-20-23-10-15-26(30(34)29(23)33)21-6-11-24(12-7-21)37-18-4-2/h6-17H,3-5,18-20H2,1-2H3
InChIKeyUASXRPDPUDPPNA-UHFFFAOYSA-N
MW538.58 g/mol
LogP9.12
Rot. Bonds12

About 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene

1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene (PubChem CID 89430006) has the molecular formula C32H30F4O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
PubChem CID89430006
Molecular FormulaC32H30F4O3
Molecular Weight538.58 g/mol
Exact Mass538.21
IUPAC Name1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1F
InChIInChI=1S/C32H30F4O3/c1-3-5-19-38-28-17-16-27(31(35)32(28)36)22-8-13-25(14-9-22)39-20-23-10-15-26(30(34)29(23)33)21-6-11-24(12-7-21)37-18-4-2/h6-17H,3-5,18-20H2,1-2H3
InChIKeyUASXRPDPUDPPNA-UHFFFAOYSA-N
XLogP9.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430437
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-[[4-(4-butoxy-3-fluorophenyl)cyclohexyl]oxymethyl]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89430279
1-[[4-(4-butoxy-2-fluorophenyl)phenyl]methoxy]-2,3-difluoro-4-(4-propoxyphenyl)benzene
CID 89429715
4-[4-[4-[(2,3-difluoro-4-pent-4-enoxyphenyl)methoxy]phenyl]-2,3-difluorophenyl]phenol
CID 143908952
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-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-propoxybenzene
CID 145339830
1-[4-(difluoromethoxy)phenyl]-2,3-difluoro-4-propoxybenzene
CID 19436305
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
1-but-3-enoxy-4-[[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]cyclohexyl]oxymethyl]-2,3-difluorobenzene
CID 89430912

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene (CID 89430006) is 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene is CCCCOc1ccc(-c2ccc(OCc3ccc(-c4ccc(OCCC)cc4)c(F)c3F)cc2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene?
The InChIKey is UASXRPDPUDPPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4O3/c1-3-5-19-38-28-17-16-27(31(35)32(28)36)22-8-13-25(14-9-22)39-20-23-10-15-26(30(34)29(23)33)21-6-11-24(12-7-21)37-18-4-2/h6-17H,3-5,18-20H2,1-2H3.
What are the key properties of 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene has a molecular weight of 538.58 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).