1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene

C31H28F4O3 — CID 89430437

IUPAC1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H28F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h6-17H,3-5,18-19H2,1-2H3
InChIKeyNASKEMHNVFJKHN-UHFFFAOYSA-N
MW524.55 g/mol
LogP8.73
Rot. Bonds11

About 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene

1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene (PubChem CID 89430437) has the molecular formula C31H28F4O3 and a molecular weight of 524.55 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
PubChem CID89430437
Molecular FormulaC31H28F4O3
Molecular Weight524.55 g/mol
Exact Mass524.20
IUPAC Name1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)cc1
InChIInChI=1S/C31H28F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h6-17H,3-5,18-19H2,1-2H3
InChIKeyNASKEMHNVFJKHN-UHFFFAOYSA-N
XLogP8.73
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 58.73
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-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxyphenyl)phenyl]methoxy]phenyl]-2,3-difluorobenzene
CID 89430006
1-(4-butoxycyclohexyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 89430551
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
1-ethoxy-4-[2-[4-[4-(4-ethoxyphenyl)-2,3-difluorophenyl]phenyl]ethyl]-2,3-difluorobenzene
CID 89430735
1-[[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]phenoxy]methyl]-4-ethoxy-2,3-difluorobenzene
CID 70946147
2,3-difluoro-1-(4-octoxyphenyl)-4-pentylbenzene
CID 20665389
4-[4-[4-[(2,3-difluoro-4-pent-4-enoxyphenyl)methoxy]phenyl]-2,3-difluorophenyl]phenol
CID 143908952
1-ethoxy-4-[4-[(4-ethyl-3-fluorophenyl)methoxy]phenyl]-2,3-difluorobenzene
CID 58141772
1-[4-(4-ethoxyphenyl)phenyl]-2,3-difluoro-4-octylbenzene
CID 54190896
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
1-[[4-(4-ethoxy-3-fluorophenyl)phenoxy]methyl]-2,3-difluoro-4-(4-prop-1-enylphenyl)benzene
CID 77470558

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The IUPAC name of 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene (CID 89430437) is 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The canonical SMILES for 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene is CCCCOc1ccc(-c2ccc(-c3ccc(OCc4ccc(OCC)c(F)c4F)cc3)c(F)c2F)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
The InChIKey is NASKEMHNVFJKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4O3/c1-3-5-18-37-23-11-6-20(7-12-23)25-15-16-26(30(34)29(25)33)21-8-13-24(14-9-21)38-19-22-10-17-27(36-4-2)31(35)28(22)32/h6-17H,3-5,18-19H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene?
1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene has a molecular weight of 524.55 g/mol, XLogP of 8.73, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-4-[4-[(4-ethoxy-2,3-difluorophenyl)methoxy]phenyl]-2,3-difluorobenzene is sourced from PubChem (CID 89430437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).