2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene

C26H28ClFO2 — CID 13475424

IUPAC2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H28ClFO2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3
InChIKeyIRAHCGYNQDVKCE-UHFFFAOYSA-N
MW426.96 g/mol
LogP7.97
Rot. Bonds9

About 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene

2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (PubChem CID 13475424) has the molecular formula C26H28ClFO2 and a molecular weight of 426.96 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
PubChem CID13475424
Molecular FormulaC26H28ClFO2
Molecular Weight426.96 g/mol
Exact Mass426.18
IUPAC Name2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl
InChIInChI=1S/C26H28ClFO2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3
InChIKeyIRAHCGYNQDVKCE-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.96
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
1-[2-Chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
CID 3089111
1-Chloro-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-3-methylbenzene
CID 2283059
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067115
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067118
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(2-fluorophenoxy)-
CID 3067121
Benzene, 1-((2-(3,4-dichlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067124
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methylphenoxy)-
CID 3067126
Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(3-methylphenoxy)-
CID 3067133
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-methoxyphenyl)-2-methylpropoxy)methyl)-
CID 3067139
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methoxyphenoxy)-
CID 3067141

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene (CID 13475424) is 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is CCOc1ccc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
The InChIKey is IRAHCGYNQDVKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFO2/c1-4-29-24-15-13-20(18-22(24)27)26(2,3)16-8-9-19-12-14-23(28)25(17-19)30-21-10-6-5-7-11-21/h5-7,10-15,17-18H,4,8-9,16H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene?
2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene has a molecular weight of 426.96 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene is sourced from PubChem (CID 13475424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).