1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene

C20H22ClF3O2 — CID 125478968

IUPAC1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCC)c(F)c2Cl)c(F)c1F
InChIInChI=1S/C20H22ClF3O2/c1-3-5-6-7-12-26-16-11-9-14(18(22)20(16)24)13-8-10-15(25-4-2)19(23)17(13)21/h8-11H,3-7,12H2,1-2H3
InChIKeyKJBABVLWNSMQJL-UHFFFAOYSA-N
MW386.84 g/mol
LogP6.78
Rot. Bonds9

About 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene

1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene (PubChem CID 125478968) has the molecular formula C20H22ClF3O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene.

Molecular Properties

Compound Name1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
PubChem CID125478968
Molecular FormulaC20H22ClF3O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene
SMILESCCCCCCOc1ccc(-c2ccc(OCC)c(F)c2Cl)c(F)c1F
InChIInChI=1S/C20H22ClF3O2/c1-3-5-6-7-12-26-16-11-9-14(18(22)20(16)24)13-8-10-15(25-4-2)19(23)17(13)21/h8-11H,3-7,12H2,1-2H3
InChIKeyKJBABVLWNSMQJL-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.84
LogP ≤ 56.78
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

1-butoxy-3-chloro-4-(2,3-difluoro-4-hexoxyphenyl)-2-fluorobenzene
CID 125479169
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-propoxybenzene
CID 125478760
1-(2,3-difluoro-4-hexoxyphenyl)-2,3-difluoro-4-methylbenzene
CID 118188447
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
1-butoxy-4-[4-(2,3-difluoro-4-octoxyphenyl)cyclohexa-1,4-dien-1-yl]-2,3-difluorobenzene
CID 141293741
3-butoxy-6-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenol
CID 148736390
2,3-difluoro-1-(2-fluoro-4-methylphenyl)-4-octoxybenzene
CID 58500753
1-butoxy-2,3-difluoro-4-octoxybenzene;bis(2,3-difluoro-1-heptoxy-4-propoxybenzene);2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene;1-ethoxy-2,3-difluoro-4-octoxybenzene
CID 158241991
1-decoxy-2,3-difluoro-4-(2-fluoro-4-nonylphenyl)benzene
CID 70190083
1-butoxy-2,3-difluoro-4-heptoxybenzene;1-butoxy-2,3-difluoro-4-hexoxybenzene;1-butoxy-2,3-difluoro-4-octoxybenzene;1-butoxy-2,3-difluoro-4-pentoxybenzene;2,3-difluoro-1-methoxy-4-nonoxybenzene;2,3-difluoro-1-methoxy-4-octoxybenzene
CID 159048658
1-butoxy-2,3-difluoro-4-(4-fluorobutoxy)benzene
CID 153282559

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene?
The IUPAC name of 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene (CID 125478968) is 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene.
What is the SMILES notation for 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene?
The canonical SMILES for 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene is CCCCCCOc1ccc(-c2ccc(OCC)c(F)c2Cl)c(F)c1F.
What is the InChIKey of 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene?
The InChIKey is KJBABVLWNSMQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3O2/c1-3-5-6-7-12-26-16-11-9-14(18(22)20(16)24)13-8-10-15(25-4-2)19(23)17(13)21/h8-11H,3-7,12H2,1-2H3.
What are the key properties of 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene?
1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene has a molecular weight of 386.84 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-ethoxy-3-fluorophenyl)-2,3-difluoro-4-hexoxybenzene is sourced from PubChem (CID 125478968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).