methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate

C41H47BrF2O8 — CID 160603414

IUPACmethane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESC.C.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C23H25FO4.C16H14BrFO4.2CH4/c1-23(2)11-5-6-19(23)18-12-16(22(25)27-4)13-20(24)21(18)28-14-15-7-9-17(26-3)10-8-15;1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2;;/h6-10,12-13H,5,11,14H2,1-4H3;3-8H,9H2,1-2H3;2*1H4
InChIKeyREOMLESWOIUQOO-UHFFFAOYSA-N
MW785.72 g/mol
LogP10.64
Rot. Bonds11

About methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate

methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate (PubChem CID 160603414) has the molecular formula C41H47BrF2O8 and a molecular weight of 785.72 g/mol. Its IUPAC name is methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Namemethane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
PubChem CID160603414
Molecular FormulaC41H47BrF2O8
Molecular Weight785.72 g/mol
Exact Mass784.24
IUPAC Namemethane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate
SMILESC.C.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(C2=CCCC2(C)C)c1
InChIInChI=1S/C23H25FO4.C16H14BrFO4.2CH4/c1-23(2)11-5-6-19(23)18-12-16(22(25)27-4)13-20(24)21(18)28-14-15-7-9-17(26-3)10-8-15;1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2;;/h6-10,12-13H,5,11,14H2,1-4H3;3-8H,9H2,1-2H3;2*1H4
InChIKeyREOMLESWOIUQOO-UHFFFAOYSA-N
XLogP10.64
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.72
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The IUPAC name of methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate (CID 160603414) is methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate.
What is the SMILES notation for methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The canonical SMILES for methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate is C.C.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(Br)c1.COC(=O)c1cc(F)c(OCc2ccc(OC)cc2)c(C2=CCCC2(C)C)c1.
What is the InChIKey of methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
The InChIKey is REOMLESWOIUQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO4.C16H14BrFO4.2CH4/c1-23(2)11-5-6-19(23)18-12-16(22(25)27-4)13-20(24)21(18)28-14-15-7-9-17(26-3)10-8-15;1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2;;/h6-10,12-13H,5,11,14H2,1-4H3;3-8H,9H2,1-2H3;2*1H4.
What are the key properties of methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate?
methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate has a molecular weight of 785.72 g/mol, XLogP of 10.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-bromo-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate;methyl 3-(5,5-dimethylcyclopenten-1-yl)-5-fluoro-4-[(4-methoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 160603414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).