methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate

C30H22F5NO4 — CID 10370440

IUPACmethyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1cc(NC(C)=O)ccc1-c1ccccc1-c1cc(OCc2ccc(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H22F5NO4/c1-17(37)36-22-9-10-26(27(15-22)29(38)39-2)25-6-4-3-5-24(25)19-11-20(30(33,34)35)13-23(12-19)40-16-18-7-8-21(31)14-28(18)32/h3-15H,16H2,1-2H3,(H,36,37)
InChIKeyBLHRPAPSHFYWPB-UHFFFAOYSA-N
MW555.50 g/mol
LogP7.64
Rot. Bonds7

About methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate

methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate (PubChem CID 10370440) has the molecular formula C30H22F5NO4 and a molecular weight of 555.50 g/mol. Its IUPAC name is methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate
PubChem CID10370440
Molecular FormulaC30H22F5NO4
Molecular Weight555.50 g/mol
Exact Mass555.15
IUPAC Namemethyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate
SMILESCOC(=O)c1cc(NC(C)=O)ccc1-c1ccccc1-c1cc(OCc2ccc(F)cc2F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H22F5NO4/c1-17(37)36-22-9-10-26(27(15-22)29(38)39-2)25-6-4-3-5-24(25)19-11-20(30(33,34)35)13-23(12-19)40-16-18-7-8-21(31)14-28(18)32/h3-15H,16H2,1-2H3,(H,36,37)
InChIKeyBLHRPAPSHFYWPB-UHFFFAOYSA-N
XLogP7.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate?
The IUPAC name of methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate (CID 10370440) is methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate.
What is the SMILES notation for methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate?
The canonical SMILES for methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate is COC(=O)c1cc(NC(C)=O)ccc1-c1ccccc1-c1cc(OCc2ccc(F)cc2F)cc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate?
The InChIKey is BLHRPAPSHFYWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F5NO4/c1-17(37)36-22-9-10-26(27(15-22)29(38)39-2)25-6-4-3-5-24(25)19-11-20(30(33,34)35)13-23(12-19)40-16-18-7-8-21(31)14-28(18)32/h3-15H,16H2,1-2H3,(H,36,37).
What are the key properties of methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate?
methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate has a molecular weight of 555.50 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-[2-[3-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]benzoate is sourced from PubChem (CID 10370440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).