propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate

C19H16ClF4NO3 — CID 43038135

IUPACpropan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C19H16ClF4NO3/c1-9(2)28-15(26)8-14(10-5-3-4-6-12(10)20)25-19(27)11-7-13(21)17(23)18(24)16(11)22/h3-7,9,14H,8H2,1-2H3,(H,25,27)
InChIKeyIMECDHDXIKRCCR-UHFFFAOYSA-N
MW417.79 g/mol
LogP4.71
Rot. Bonds6

About propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate

propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate (PubChem CID 43038135) has the molecular formula C19H16ClF4NO3 and a molecular weight of 417.79 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
PubChem CID43038135
Molecular FormulaC19H16ClF4NO3
Molecular Weight417.79 g/mol
Exact Mass417.08
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C19H16ClF4NO3/c1-9(2)28-15(26)8-14(10-5-3-4-6-12(10)20)25-19(27)11-7-13(21)17(23)18(24)16(11)22/h3-7,9,14H,8H2,1-2H3,(H,25,27)
InChIKeyIMECDHDXIKRCCR-UHFFFAOYSA-N
XLogP4.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(2-chlorophenyl)-3-[(2,5-dimethylfuran-3-carbonyl)amino]propanoate
CID 18274407
propan-2-yl (3R)-3-(2-chlorophenyl)-3-(3-methylbutanoylamino)propanoate
CID 51926264
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
propan-2-yl 3-(2-chlorophenyl)-3-[[3-(ethylsulfonylamino)benzoyl]amino]propanoate
CID 24672222
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-(3-benzamidobutanoylamino)-3-(2-chlorophenyl)propanoate
CID 24516297
propan-2-yl 3-[(5-acetamidothiophene-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 24575025
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
CID 24516279
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate (CID 43038135) is propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate is CC(C)OC(=O)CC(NC(=O)c1cc(F)c(F)c(F)c1F)c1ccccc1Cl.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The InChIKey is IMECDHDXIKRCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4NO3/c1-9(2)28-15(26)8-14(10-5-3-4-6-12(10)20)25-19(27)11-7-13(21)17(23)18(24)16(11)22/h3-7,9,14H,8H2,1-2H3,(H,25,27).
What are the key properties of propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate has a molecular weight of 417.79 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)-3-[(2,3,4,5-tetrafluorobenzoyl)amino]propanoate is sourced from PubChem (CID 43038135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).