4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol

C32H46F4O2 — CID 70946154

IUPAC4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
SMILESCCCCCC(C)CCC(CC)c1ccc(OCC(C)CCC(CC)c2ccc(O)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H46F4O2/c1-6-9-10-11-21(4)12-14-23(7-2)26-17-19-28(32(36)30(26)34)38-20-22(5)13-15-24(8-3)25-16-18-27(37)31(35)29(25)33/h16-19,21-24,37H,6-15,20H2,1-5H3
InChIKeyPPOSOLKHMQBZLF-UHFFFAOYSA-N
MW538.71 g/mol
LogP10.43
Rot. Bonds17

About 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol

4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol (PubChem CID 70946154) has the molecular formula C32H46F4O2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol.

Molecular Properties

Compound Name4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
PubChem CID70946154
Molecular FormulaC32H46F4O2
Molecular Weight538.71 g/mol
Exact Mass538.34
IUPAC Name4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol
SMILESCCCCCC(C)CCC(CC)c1ccc(OCC(C)CCC(CC)c2ccc(O)c(F)c2F)c(F)c1F
InChIInChI=1S/C32H46F4O2/c1-6-9-10-11-21(4)12-14-23(7-2)26-17-19-28(32(36)30(26)34)38-20-22(5)13-15-24(8-3)25-16-18-27(37)31(35)29(25)33/h16-19,21-24,37H,6-15,20H2,1-5H3
InChIKeyPPOSOLKHMQBZLF-UHFFFAOYSA-N
XLogP10.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.71
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-4-(2-fluorobutoxy)phenol
CID 148965171
[2,3-difluoro-4-(2-methylhexoxy)phenyl]boronic acid
CID 21477966
4-[(7Z)-9-ethoxy-7,8-difluoro-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]-2,3-difluorophenol
CID 143875320
4-[2-[4-[9-[4-[2-(4-ethoxy-2,3-difluorophenyl)ethynyl]-3-fluorophenoxy]-5-methylnonoxy]-2-fluorophenyl]ethynyl]-2,3-difluorophenol
CID 134277442
2,3-difluoro-4-[(7E)-7-fluoro-9-methoxy-2,5-dimethyl-6-methylidenedeca-7,9-dienoxy]phenol
CID 143875077
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425
2,6-dimethyltetradecoxybenzene
CID 163303720
2,6-dimethyldodecoxybenzene
CID 163303723
1-butoxy-2,3-difluoro-4-(3-methylbutoxy)benzene
CID 170380825
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2,3-difluoro-1,4-dihexoxybenzene
CID 125465685

Frequently Asked Questions

What is the IUPAC name of 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol?
The IUPAC name of 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol (CID 70946154) is 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol.
What is the SMILES notation for 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol?
The canonical SMILES for 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol is CCCCCC(C)CCC(CC)c1ccc(OCC(C)CCC(CC)c2ccc(O)c(F)c2F)c(F)c1F.
What is the InChIKey of 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol?
The InChIKey is PPOSOLKHMQBZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46F4O2/c1-6-9-10-11-21(4)12-14-23(7-2)26-17-19-28(32(36)30(26)34)38-20-22(5)13-15-24(8-3)25-16-18-27(37)31(35)29(25)33/h16-19,21-24,37H,6-15,20H2,1-5H3.
What are the key properties of 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol?
4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol has a molecular weight of 538.71 g/mol, XLogP of 10.43, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2,3-difluoro-4-(6-methylundecan-3-yl)phenoxy]-6-methylheptan-3-yl]-2,3-difluorophenol is sourced from PubChem (CID 70946154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).