[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate

C26H33ClF2O3 — CID 22960043

IUPAC[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)c(F)c2F)cc1
InChIInChI=1S/C26H33ClF2O3/c1-4-6-7-8-9-10-17-31-20-13-11-19(12-14-20)21-15-16-22(25(29)24(21)28)32-26(30)23(27)18(3)5-2/h11-16,18,23H,4-10,17H2,1-3H3
InChIKeyNXSNOWRBKXSXDH-UHFFFAOYSA-N
MW467.00 g/mol
LogP7.93
Rot. Bonds13

About [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate

[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate (PubChem CID 22960043) has the molecular formula C26H33ClF2O3 and a molecular weight of 467.00 g/mol. Its IUPAC name is [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
PubChem CID22960043
Molecular FormulaC26H33ClF2O3
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)c(F)c2F)cc1
InChIInChI=1S/C26H33ClF2O3/c1-4-6-7-8-9-10-17-31-20-13-11-19(12-14-20)21-15-16-22(25(29)24(21)28)32-26(30)23(27)18(3)5-2/h11-16,18,23H,4-10,17H2,1-3H3
InChIKeyNXSNOWRBKXSXDH-UHFFFAOYSA-N
XLogP7.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293
1-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-[4-[4-(6-bromohexoxy)phenyl]phenyl]-2,3-difluoro-4-octoxybenzene
CID 71442474
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate?
The IUPAC name of [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate (CID 22960043) is [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate.
What is the SMILES notation for [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate?
The canonical SMILES for [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate is CCCCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)c(F)c2F)cc1.
What is the InChIKey of [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate?
The InChIKey is NXSNOWRBKXSXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF2O3/c1-4-6-7-8-9-10-17-31-20-13-11-19(12-14-20)21-15-16-22(25(29)24(21)28)32-26(30)23(27)18(3)5-2/h11-16,18,23H,4-10,17H2,1-3H3.
What are the key properties of [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate?
[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate has a molecular weight of 467.00 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate is sourced from PubChem (CID 22960043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).