2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene

C25H26ClFO3 — CID 15590574

IUPAC2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)COCc2cc(Oc3ccccc3)ccc2F)cc1Cl
InChIInChI=1S/C25H26ClFO3/c1-4-29-24-13-10-19(15-22(24)26)25(2,3)17-28-16-18-14-21(11-12-23(18)27)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyKXIOQELTAWDUNY-UHFFFAOYSA-N
MW428.93 g/mol
LogP7.16
Rot. Bonds9

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

2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 15590574) has the molecular formula C25H26ClFO3 and a molecular weight of 428.93 g/mol. Its IUPAC name is 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
PubChem CID15590574
Molecular FormulaC25H26ClFO3
Molecular Weight428.93 g/mol
Exact Mass428.16
IUPAC Name2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(C(C)(C)COCc2cc(Oc3ccccc3)ccc2F)cc1Cl
InChIInChI=1S/C25H26ClFO3/c1-4-29-24-13-10-19(15-22(24)26)25(2,3)17-28-16-18-14-21(11-12-23(18)27)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3
InChIKeyKXIOQELTAWDUNY-UHFFFAOYSA-N
XLogP7.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
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-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (CID 15590574) is 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is CCOc1ccc(C(C)(C)COCc2cc(Oc3ccccc3)ccc2F)cc1Cl.
What is the InChIKey of 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is KXIOQELTAWDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO3/c1-4-29-24-13-10-19(15-22(24)26)25(2,3)17-28-16-18-14-21(11-12-23(18)27)30-20-8-6-5-7-9-20/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 428.93 g/mol, XLogP of 7.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-ethoxy-4-[1-[(2-fluoro-5-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 15590574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).