ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

C21H24FNO5 — CID 141448158

IUPACethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(Nc2ccc(F)cc2)C(=C=O)OC(C)C)CCCC1=C=O
InChIInChI=1S/C21H24FNO5/c1-4-27-20(26)21(11-5-6-15(21)12-24)19(18(13-25)28-14(2)3)23-17-9-7-16(22)8-10-17/h7-10,14,19,23H,4-6,11H2,1-3H3
InChIKeyBDJGKLQEATZUAK-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.24
Rot. Bonds8

About ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (PubChem CID 141448158) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
PubChem CID141448158
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(Nc2ccc(F)cc2)C(=C=O)OC(C)C)CCCC1=C=O
InChIInChI=1S/C21H24FNO5/c1-4-27-20(26)21(11-5-6-15(21)12-24)19(18(13-25)28-14(2)3)23-17-9-7-16(22)8-10-17/h7-10,14,19,23H,4-6,11H2,1-3H3
InChIKeyBDJGKLQEATZUAK-UHFFFAOYSA-N
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-methoxy-1-(4-methoxyanilino)-3-oxoprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448114
ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448113
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 72793486
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141
ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
CID 61325169
methyl (2S)-2-(4-fluoroanilino)propanoate;hydrochloride
CID 70079411
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
CID 65075163
ethyl 2-(4-fluoroanilino)-2-(2-fluorophenyl)acetate
CID 60992471
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl 3-(4-fluoroanilino)-2-methyl-3-oxopropanoate
CID 67507786

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (CID 141448158) is ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is CCOC(=O)C1(C(Nc2ccc(F)cc2)C(=C=O)OC(C)C)CCCC1=C=O.
What is the InChIKey of ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The InChIKey is BDJGKLQEATZUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-4-27-20(26)21(11-5-6-15(21)12-24)19(18(13-25)28-14(2)3)23-17-9-7-16(22)8-10-17/h7-10,14,19,23H,4-6,11H2,1-3H3.
What are the key properties of ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is sourced from PubChem (CID 141448158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).