ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate

C30H23F5O3 — CID 58731006

IUPACethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1-c1ccccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C30H23F5O3/c1-3-37-29(36)26-14-18(2)8-12-24(26)22-6-4-5-7-23(22)25-15-20(30(33,34)35)10-13-28(25)38-17-19-9-11-21(31)16-27(19)32/h4-16H,3,17H2,1-2H3
InChIKeyKUXOIVNKRYYQLS-UHFFFAOYSA-N
MW526.50 g/mol
LogP8.38
Rot. Bonds7

About ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate

ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate (PubChem CID 58731006) has the molecular formula C30H23F5O3 and a molecular weight of 526.50 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate
PubChem CID58731006
Molecular FormulaC30H23F5O3
Molecular Weight526.50 g/mol
Exact Mass526.16
IUPAC Nameethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)ccc1-c1ccccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C30H23F5O3/c1-3-37-29(36)26-14-18(2)8-12-24(26)22-6-4-5-7-23(22)25-15-20(30(33,34)35)10-13-28(25)38-17-19-9-11-21(31)16-27(19)32/h4-16H,3,17H2,1-2H3
InChIKeyKUXOIVNKRYYQLS-UHFFFAOYSA-N
XLogP8.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate?
The IUPAC name of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate (CID 58731006) is ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate.
What is the SMILES notation for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate?
The canonical SMILES for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate is CCOC(=O)c1cc(C)ccc1-c1ccccc1-c1cc(C(F)(F)F)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate?
The InChIKey is KUXOIVNKRYYQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5O3/c1-3-37-29(36)26-14-18(2)8-12-24(26)22-6-4-5-7-23(22)25-15-20(30(33,34)35)10-13-28(25)38-17-19-9-11-21(31)16-27(19)32/h4-16H,3,17H2,1-2H3.
What are the key properties of ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate?
ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate has a molecular weight of 526.50 g/mol, XLogP of 8.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]-5-methylbenzoate is sourced from PubChem (CID 58731006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).