2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene

C32H48ClFO — CID 22844422

IUPAC2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)c(Cl)c2)cc1
InChIInChI=1S/C32H48ClFO/c1-3-5-7-9-10-11-12-13-14-15-17-27-19-21-28(22-20-27)29-23-24-32(31(33)25-29)35-26-30(34)18-16-8-6-4-2/h19-25,30H,3-18,26H2,1-2H3/t30-/m0/s1
InChIKeyYQPBEZKFIOCVBW-PMERELPUSA-N
MW503.19 g/mol
LogP11.16
Rot. Bonds20

About 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene

2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene (PubChem CID 22844422) has the molecular formula C32H48ClFO and a molecular weight of 503.19 g/mol. Its IUPAC name is 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene.

Molecular Properties

Compound Name2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene
PubChem CID22844422
Molecular FormulaC32H48ClFO
Molecular Weight503.19 g/mol
Exact Mass502.34
IUPAC Name2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene
SMILESCCCCCCCCCCCCc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)c(Cl)c2)cc1
InChIInChI=1S/C32H48ClFO/c1-3-5-7-9-10-11-12-13-14-15-17-27-19-21-28(22-20-27)29-23-24-32(31(33)25-29)35-26-30(34)18-16-8-6-4-2/h19-25,30H,3-18,26H2,1-2H3/t30-/m0/s1
InChIKeyYQPBEZKFIOCVBW-PMERELPUSA-N
XLogP11.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene?
The IUPAC name of 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene (CID 22844422) is 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene.
What is the SMILES notation for 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene?
The canonical SMILES for 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene is CCCCCCCCCCCCc1ccc(-c2ccc(OC[C@@H](F)CCCCCC)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene?
The InChIKey is YQPBEZKFIOCVBW-PMERELPUSA-N. The full InChI is InChI=1S/C32H48ClFO/c1-3-5-7-9-10-11-12-13-14-15-17-27-19-21-28(22-20-27)29-23-24-32(31(33)25-29)35-26-30(34)18-16-8-6-4-2/h19-25,30H,3-18,26H2,1-2H3/t30-/m0/s1.
What are the key properties of 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene?
2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene has a molecular weight of 503.19 g/mol, XLogP of 11.16, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-dodecylphenyl)-1-[(2S)-2-fluorooctoxy]benzene is sourced from PubChem (CID 22844422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).