2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide

C30H22F3NO3 — CID 121415612

IUPAC2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
SMILESO=C(Nc1cc(OCc2ccccc2)ccc1C#Cc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H22F3NO3/c31-30(32,33)29(35)34-28-19-27(37-21-24-9-5-2-6-10-24)18-15-25(28)14-11-22-12-16-26(17-13-22)36-20-23-7-3-1-4-8-23/h1-10,12-13,15-19H,20-21H2,(H,34,35)
InChIKeyLNMGLVUSOJGRBI-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.75
Rot. Bonds7

About 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide

2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide (PubChem CID 121415612) has the molecular formula C30H22F3NO3 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
PubChem CID121415612
Molecular FormulaC30H22F3NO3
Molecular Weight501.50 g/mol
Exact Mass501.16
IUPAC Name2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide
SMILESO=C(Nc1cc(OCc2ccccc2)ccc1C#Cc1ccc(OCc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C30H22F3NO3/c31-30(32,33)29(35)34-28-19-27(37-21-24-9-5-2-6-10-24)18-15-25(28)14-11-22-12-16-26(17-13-22)36-20-23-7-3-1-4-8-23/h1-10,12-13,15-19H,20-21H2,(H,34,35)
InChIKeyLNMGLVUSOJGRBI-UHFFFAOYSA-N
XLogP6.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-phenylmethoxy-N-(3,3,3-trifluoroprop-1-en-2-yl)aniline
CID 145102124
methyl 2-hydroxy-4-[2-(4-phenylmethoxyphenyl)ethynyl]benzoate
CID 70231054
4-phenylmethoxybenzoic acid
CID 68896574
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
N,N-dimethyl-2-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 135241731
ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
CID 86073966
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
4-phenylmethoxybenzoyl fluoride
CID 154719359
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
N-methyl-4-phenylmethoxybenzamide
CID 2996745
methyl (4-phenylmethoxyphenyl)methylsulfanylformate
CID 90180076

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide (CID 121415612) is 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide is O=C(Nc1cc(OCc2ccccc2)ccc1C#Cc1ccc(OCc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide?
The InChIKey is LNMGLVUSOJGRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3NO3/c31-30(32,33)29(35)34-28-19-27(37-21-24-9-5-2-6-10-24)18-15-25(28)14-11-22-12-16-26(17-13-22)36-20-23-7-3-1-4-8-23/h1-10,12-13,15-19H,20-21H2,(H,34,35).
What are the key properties of 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide?
2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide has a molecular weight of 501.50 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-phenylmethoxy-2-[2-(4-phenylmethoxyphenyl)ethynyl]phenyl]acetamide is sourced from PubChem (CID 121415612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).