N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide

C27H21ClF3NO4 — CID 46303067

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H21ClF3NO4/c1-3-21(26(34)32-20-14-17(27(29,30)31)12-13-19(20)28)35-25-23(33)18-6-4-5-7-22(18)36-24(25)16-10-8-15(2)9-11-16/h4-14,21H,3H2,1-2H3,(H,32,34)
InChIKeyIMGFYANXWALQSX-UHFFFAOYSA-N
MW515.92 g/mol
LogP7.24
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide (PubChem CID 46303067) has the molecular formula C27H21ClF3NO4 and a molecular weight of 515.92 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
PubChem CID46303067
Molecular FormulaC27H21ClF3NO4
Molecular Weight515.92 g/mol
Exact Mass515.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide
SMILESCCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C27H21ClF3NO4/c1-3-21(26(34)32-20-14-17(27(29,30)31)12-13-19(20)28)35-25-23(33)18-6-4-5-7-22(18)36-24(25)16-10-8-15(2)9-11-16/h4-14,21H,3H2,1-2H3,(H,32,34)
InChIKeyIMGFYANXWALQSX-UHFFFAOYSA-N
XLogP7.24
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.92
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenylchromen-3-yl)oxybutanamide
CID 46302988
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chlorophenyl)butanamide
CID 46303143
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[6,8-dichloro-2-(4-methylphenyl)-4-oxochromen-3-yl]oxypropanamide
CID 21001785
(2R)-2-(2-chlorophenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 94011805
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2,5-dimethylphenoxy)butanamide
CID 94020173
2-(4-oxo-2-phenylchromen-3-yl)oxy-N-phenylbutanamide
CID 46302984
N-(3-chloro-4-methylphenyl)-2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxybutanamide
CID 46303374
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-naphthalen-2-yloxybutanamide
CID 28565176
2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(4-phenoxyphenyl)butanamide
CID 46303153
2-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)butanamide
CID 46303370
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluorophenoxy)butanamide
CID 46772392
2-[2-[2-(4-chlorophenyl)-4-oxochromen-3-yl]oxybutanoylamino]-4,5-dimethylthiophene-3-carboxamide
CID 46303351

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide (CID 46303067) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide is CCC(Oc1c(-c2ccc(C)cc2)oc2ccccc2c1=O)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
The InChIKey is IMGFYANXWALQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF3NO4/c1-3-21(26(34)32-20-14-17(27(29,30)31)12-13-19(20)28)35-25-23(33)18-6-4-5-7-22(18)36-24(25)16-10-8-15(2)9-11-16/h4-14,21H,3H2,1-2H3,(H,32,34).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide has a molecular weight of 515.92 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxybutanamide is sourced from PubChem (CID 46303067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).