ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate

C24H22FNO3 — CID 56680173

IUPACethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22FNO3/c1-2-28-24(27)21(16-26-23-11-7-6-10-22(23)25)19-12-14-20(15-13-19)29-17-18-8-4-3-5-9-18/h3-16,26H,2,17H2,1H3/b21-16+
InChIKeyYHYLPYYXSLHVEW-LTGZKZEYSA-N
MW391.44 g/mol
LogP5.42
Rot. Bonds8

About ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate

ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 56680173) has the molecular formula C24H22FNO3 and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID56680173
Molecular FormulaC24H22FNO3
Molecular Weight391.44 g/mol
Exact Mass391.16
IUPAC Nameethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H22FNO3/c1-2-28-24(27)21(16-26-23-11-7-6-10-22(23)25)19-12-14-20(15-13-19)29-17-18-8-4-3-5-9-18/h3-16,26H,2,17H2,1H3/b21-16+
InChIKeyYHYLPYYXSLHVEW-LTGZKZEYSA-N
XLogP5.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
CID 171980297
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622
4-phenylmethoxy-N-propylbenzamide
CID 4958389
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
N-methyl-4-phenylmethoxybenzamide
CID 2996745
diethyl 2-[[2-[4-[(4-chlorophenyl)methoxy]benzoyl]hydrazinyl]methylidene]propanedioate
CID 19578779
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
ethyl 2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoacetate
CID 117486957
ethyl (E)-4-oxo-2-phenylbut-2-enoate
CID 122364112
4-phenylmethoxybenzoyl fluoride
CID 154719359
benzyl 6-[(3,4-dimethylbenzoyl)amino]-2-(4-phenylmethoxyphenyl)hex-2-enoate
CID 58714958

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate (CID 56680173) is ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate is CCOC(=O)/C(=C/Nc1ccccc1F)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is YHYLPYYXSLHVEW-LTGZKZEYSA-N. The full InChI is InChI=1S/C24H22FNO3/c1-2-28-24(27)21(16-26-23-11-7-6-10-22(23)25)19-12-14-20(15-13-19)29-17-18-8-4-3-5-9-18/h3-16,26H,2,17H2,1H3/b21-16+.
What are the key properties of ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate?
ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 391.44 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-fluoroanilino)-2-(4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 56680173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).