ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate

C19H22FNO3 — CID 139665562

IUPACethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(F)C(Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H22FNO3/c1-4-24-18(22)19(2,20)17(14-8-6-5-7-9-14)21-15-10-12-16(23-3)13-11-15/h5-13,17,21H,4H2,1-3H3
InChIKeyVPGQWIBJGPRVBH-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.14
Rot. Bonds7

About ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate

ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate (PubChem CID 139665562) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
PubChem CID139665562
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Nameethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
SMILESCCOC(=O)C(C)(F)C(Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C19H22FNO3/c1-4-24-18(22)19(2,20)17(14-8-6-5-7-9-14)21-15-10-12-16(23-3)13-11-15/h5-13,17,21H,4H2,1-3H3
InChIKeyVPGQWIBJGPRVBH-UHFFFAOYSA-N
XLogP4.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-3-anilino-2-hydroxy-2-methyl-3-phenylpropanoate
CID 102168134
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
CID 11219419
ethyl (2R,3R)-2-methoxy-3-(4-methoxyanilino)-3-phenylpropanoate
CID 101189863
ethyl N-[2,2-difluoro-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]carbamate
CID 15259432
ethyl 2,2-difluoro-3-(2-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 162536758
ethyl (2S,3R)-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 100975098
ethyl 2,2-difluoro-3-(4-methoxyanilino)propanoate
CID 12981865
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586
ethyl 2-[anilino-(4-methoxyphenyl)methyl]butanoate
CID 171989556
ethyl 7-tert-butylsulfanyl-2,2-diethoxy-5-(4-methoxyanilino)-7-oxo-3-phenylheptanoate
CID 101493845
ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The IUPAC name of ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate (CID 139665562) is ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The canonical SMILES for ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate is CCOC(=O)C(C)(F)C(Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
The InChIKey is VPGQWIBJGPRVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-4-24-18(22)19(2,20)17(14-8-6-5-7-9-14)21-15-10-12-16(23-3)13-11-15/h5-13,17,21H,4H2,1-3H3.
What are the key properties of ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate?
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate has a molecular weight of 331.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 139665562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).