[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol

C26H28F2O2 — CID 125467229

IUPAC[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
SMILESCc1ccc(C[C@H](CCCOc2ccc(CO)cc2)c2c(F)cccc2F)cc1C
InChIInChI=1S/C26H28F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,22,29H,4-5,14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyHHNGVRGWARMMCN-QFIPXVFZSA-N
MW410.50 g/mol
LogP6.26
Rot. Bonds9

About [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol

[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol (PubChem CID 125467229) has the molecular formula C26H28F2O2 and a molecular weight of 410.50 g/mol. Its IUPAC name is [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
PubChem CID125467229
Molecular FormulaC26H28F2O2
Molecular Weight410.50 g/mol
Exact Mass410.21
IUPAC Name[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol
SMILESCc1ccc(C[C@H](CCCOc2ccc(CO)cc2)c2c(F)cccc2F)cc1C
InChIInChI=1S/C26H28F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,22,29H,4-5,14,16-17H2,1-2H3/t22-/m0/s1
InChIKeyHHNGVRGWARMMCN-QFIPXVFZSA-N
XLogP6.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]benzaldehyde
CID 125464999
4-[(4S)-5-(3,4-dimethylphenyl)-4-(3-fluoro-2-methylphenyl)pentoxy]benzaldehyde
CID 125464868
4-[5-(4-butylphenoxy)-2-(3-chlorophenyl)pentyl]-1,2-dimethylbenzene
CID 123635712
1-[[4-[4-(3-chloro-2-fluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]-3-methylazetidine
CID 144858209
2-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-1,3-difluorobenzene
CID 55225008
[4-[(4R)-4-[(3,4-dimethylphenyl)methyl]octoxy]-3,5-dimethylphenyl]methanol
CID 125467183
1-[[4-[4-(2,5-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 118142620
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
[4-[3-(3-fluoro-4-methylphenoxy)propoxy]phenyl]methanamine
CID 107168782
[2-(3,4-dimethylphenyl)-1-(2-fluoro-6-methoxyphenyl)ethyl]hydrazine
CID 105252484
1-(2-chloro-3-fluorophenyl)-3-(3,4-dimethylphenyl)propan-2-ol
CID 115983563

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol?
The IUPAC name of [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol (CID 125467229) is [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol.
What is the SMILES notation for [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol?
The canonical SMILES for [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol is Cc1ccc(C[C@H](CCCOc2ccc(CO)cc2)c2c(F)cccc2F)cc1C.
What is the InChIKey of [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol?
The InChIKey is HHNGVRGWARMMCN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28F2O2/c1-18-8-9-21(15-19(18)2)16-22(26-24(27)6-3-7-25(26)28)5-4-14-30-23-12-10-20(17-29)11-13-23/h3,6-13,15,22,29H,4-5,14,16-17H2,1-2H3/t22-/m0/s1.
What are the key properties of [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol?
[4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol has a molecular weight of 410.50 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-4-(2,6-difluorophenyl)-5-(3,4-dimethylphenyl)pentoxy]phenyl]methanol is sourced from PubChem (CID 125467229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).