ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate

C20H20FNO5 — CID 91418507

IUPACethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate
SMILESCCOC(=O)C(C(C)=NC(=O)Oc1ccccc1)c1cccc(OC)c1F
InChIInChI=1S/C20H20FNO5/c1-4-26-19(23)17(15-11-8-12-16(25-3)18(15)21)13(2)22-20(24)27-14-9-6-5-7-10-14/h5-12,17H,4H2,1-3H3
InChIKeyLCFBTGFSKAYYQC-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate

ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate (PubChem CID 91418507) has the molecular formula C20H20FNO5 and a molecular weight of 373.38 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate
PubChem CID91418507
Molecular FormulaC20H20FNO5
Molecular Weight373.38 g/mol
Exact Mass373.13
IUPAC Nameethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate
SMILESCCOC(=O)C(C(C)=NC(=O)Oc1ccccc1)c1cccc(OC)c1F
InChIInChI=1S/C20H20FNO5/c1-4-26-19(23)17(15-11-8-12-16(25-3)18(15)21)13(2)22-20(24)27-14-9-6-5-7-10-14/h5-12,17H,4H2,1-3H3
InChIKeyLCFBTGFSKAYYQC-UHFFFAOYSA-N
XLogP4.14
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-Ethyl 2-(2-fluoro-3-methoxyphenyl)-3-((phenoxycarbonyl)amino)but-2-enoate
CID 67104895
Propyl (5-butyl-3-methoxy-2,4-difluorophenyl)-phenylfluoroacetate
CID 129739055
Ethyl 2-(4-fluorophenyl)-2-(3-methoxyphenyl)acetate
CID 135065868
phenyl (2R)-2-(3-methoxyphenyl)propanoate
CID 134969016
methyl 2-[3-(4-(18F)fluorophenoxy)phenyl]propanoate
CID 146168284
2-[3-[2-[(E)-1-[4-(3-fluorophenyl)phenyl]propylideneamino]oxyethoxy]phenyl]acetic acid
CID 10477269
Ethyl 3-benzyloxy-5-fluorophenylacetate
CID 18786372
methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 24756593
2,6-Dimethyl-5-propan-2-yloxycarbonyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 53889542
5-O-(3-phenoxypropyl) 3-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54094352
5-Ethoxycarbonyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-3,4-dihydropyridine-3-carboxylic acid
CID 54326465
Diethyl 3-benzyloxy-5-fluorophenylmalonate
CID 54386911

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate?
The IUPAC name of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate (CID 91418507) is ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate.
What is the SMILES notation for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate?
The canonical SMILES for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate is CCOC(=O)C(C(C)=NC(=O)Oc1ccccc1)c1cccc(OC)c1F.
What is the InChIKey of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate?
The InChIKey is LCFBTGFSKAYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5/c1-4-26-19(23)17(15-11-8-12-16(25-3)18(15)21)13(2)22-20(24)27-14-9-6-5-7-10-14/h5-12,17H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate?
ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate has a molecular weight of 373.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-3-methoxyphenyl)-3-phenoxycarbonyliminobutanoate is sourced from PubChem (CID 91418507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).