4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene

C56H64ClFO3 — CID 167623827

IUPAC4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1OCc1cccc(C)c1.Cc1cc(C(C)(C)C)ccc1OCc1cccc(F)c1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)c1
InChIInChI=1S/C20H22O.C18H21ClO.C18H21FO/c1-6-17-13-18(20(3,4)5)10-11-19(17)21-14-16-9-7-8-15(2)12-16;1-13-6-5-7-14(10-13)12-20-17-9-8-15(11-16(17)19)18(2,3)4;1-13-10-15(18(2,3)4)8-9-17(13)20-12-14-6-5-7-16(19)11-14/h1,7-13H,14H2,2-5H3;2*5-11H,12H2,1-4H3
InChIKeyMUQXXZUIFPNYFK-UHFFFAOYSA-N
MW839.58 g/mol
LogP15.39
Rot. Bonds9

About 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene

4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene (PubChem CID 167623827) has the molecular formula C56H64ClFO3 and a molecular weight of 839.58 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene
PubChem CID167623827
Molecular FormulaC56H64ClFO3
Molecular Weight839.58 g/mol
Exact Mass838.45
IUPAC Name4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene
SMILESC#Cc1cc(C(C)(C)C)ccc1OCc1cccc(C)c1.Cc1cc(C(C)(C)C)ccc1OCc1cccc(F)c1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)c1
InChIInChI=1S/C20H22O.C18H21ClO.C18H21FO/c1-6-17-13-18(20(3,4)5)10-11-19(17)21-14-16-9-7-8-15(2)12-16;1-13-6-5-7-14(10-13)12-20-17-9-8-15(11-16(17)19)18(2,3)4;1-13-10-15(18(2,3)4)8-9-17(13)20-12-14-6-5-7-16(19)11-14/h1,7-13H,14H2,2-5H3;2*5-11H,12H2,1-4H3
InChIKeyMUQXXZUIFPNYFK-UHFFFAOYSA-N
XLogP15.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.58
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;2-[(4-tert-butyl-2-chlorophenoxy)methyl]-6-methylpyridine;2-[(4-tert-butyl-2-chlorophenoxy)methyl]pyridine;4-tert-butyl-2-ethynyl-1-fluorobenzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-methyl-1-[(3-methylphenyl)methoxy]benzene
CID 162005368
2-(3-chloroprop-1-ynyl)-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 60799542
2-bromo-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 28533453
4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
trifluoro-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]boranuide
CID 63677902
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
prop-2-ynyl (E)-3-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684687
[3-[(4-tert-butyl-2-methylphenoxy)methyl]phenyl]-dimethylborane
CID 67978602
2-chloro-4-fluoro-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 25235984
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126126042
3-chloro-4-[(3-fluorophenyl)methoxy]benzenesulfonyl chloride
CID 43108388
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene?
The IUPAC name of 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene (CID 167623827) is 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene is C#Cc1cc(C(C)(C)C)ccc1OCc1cccc(C)c1.Cc1cc(C(C)(C)C)ccc1OCc1cccc(F)c1.Cc1cccc(COc2ccc(C(C)(C)C)cc2Cl)c1.
What is the InChIKey of 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene?
The InChIKey is MUQXXZUIFPNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O.C18H21ClO.C18H21FO/c1-6-17-13-18(20(3,4)5)10-11-19(17)21-14-16-9-7-8-15(2)12-16;1-13-6-5-7-14(10-13)12-20-17-9-8-15(11-16(17)19)18(2,3)4;1-13-10-15(18(2,3)4)8-9-17(13)20-12-14-6-5-7-16(19)11-14/h1,7-13H,14H2,2-5H3;2*5-11H,12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene?
4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene has a molecular weight of 839.58 g/mol, XLogP of 15.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-2-ethynyl-1-[(3-methylphenyl)methoxy]benzene;4-tert-butyl-1-[(3-fluorophenyl)methoxy]-2-methylbenzene is sourced from PubChem (CID 167623827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).