ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate

C33H32F2O4 — CID 58903125

IUPACethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(COc4ccc(F)cc4)cc3C)c2)cc1F
InChIInChI=1S/C33H32F2O4/c1-4-37-32(36)15-9-26-8-12-30(19-31(26)35)39-20-24-6-5-7-27(18-24)33-22(2)16-25(17-23(33)3)21-38-29-13-10-28(34)11-14-29/h5-8,10-14,16-19H,4,9,15,20-21H2,1-3H3
InChIKeyJCINXKAQWIYACM-UHFFFAOYSA-N
MW530.61 g/mol
LogP7.90
Rot. Bonds11

About ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate

ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate (PubChem CID 58903125) has the molecular formula C33H32F2O4 and a molecular weight of 530.61 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate
PubChem CID58903125
Molecular FormulaC33H32F2O4
Molecular Weight530.61 g/mol
Exact Mass530.23
IUPAC Nameethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(COc4ccc(F)cc4)cc3C)c2)cc1F
InChIInChI=1S/C33H32F2O4/c1-4-37-32(36)15-9-26-8-12-30(19-31(26)35)39-20-24-6-5-7-27(18-24)33-22(2)16-25(17-23(33)3)21-38-29-13-10-28(34)11-14-29/h5-8,10-14,16-19H,4,9,15,20-21H2,1-3H3
InChIKeyJCINXKAQWIYACM-UHFFFAOYSA-N
XLogP7.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate (CID 58903125) is ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(COc4ccc(F)cc4)cc3C)c2)cc1F.
What is the InChIKey of ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate?
The InChIKey is JCINXKAQWIYACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2O4/c1-4-37-32(36)15-9-26-8-12-30(19-31(26)35)39-20-24-6-5-7-27(18-24)33-22(2)16-25(17-23(33)3)21-38-29-13-10-28(34)11-14-29/h5-8,10-14,16-19H,4,9,15,20-21H2,1-3H3.
What are the key properties of ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate?
ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate has a molecular weight of 530.61 g/mol, XLogP of 7.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-fluoro-4-[[3-[4-[(4-fluorophenoxy)methyl]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 58903125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).