ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

C21H24BrNO5 — CID 141448113

IUPACethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCCOC(=C=O)C(Nc1ccc(Br)cc1)C1(C(=O)OCC)CCCC1=C=O
InChIInChI=1S/C21H24BrNO5/c1-3-12-28-18(14-25)19(23-17-9-7-16(22)8-10-17)21(20(26)27-4-2)11-5-6-15(21)13-24/h7-10,19,23H,3-6,11-12H2,1-2H3
InChIKeyDAMSHCKVRCKVRQ-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.86
Rot. Bonds9

About ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate

ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (PubChem CID 141448113) has the molecular formula C21H24BrNO5 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
PubChem CID141448113
Molecular FormulaC21H24BrNO5
Molecular Weight450.33 g/mol
Exact Mass449.08
IUPAC Nameethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
SMILESCCCOC(=C=O)C(Nc1ccc(Br)cc1)C1(C(=O)OCC)CCCC1=C=O
InChIInChI=1S/C21H24BrNO5/c1-3-12-28-18(14-25)19(23-17-9-7-16(22)8-10-17)21(20(26)27-4-2)11-5-6-15(21)13-24/h7-10,19,23H,3-6,11-12H2,1-2H3
InChIKeyDAMSHCKVRCKVRQ-UHFFFAOYSA-N
XLogP3.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.86
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-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448158
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
CID 72793486
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
CID 82838120
ethyl 2-(4-bromoanilino)-4-methoxy-3-methylbutanoate
CID 116502034
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
ethyl 3-(4-bromoanilino)-2-hydroxy-3-phenylpropanoate
CID 75062409
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate (CID 141448113) is ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is CCCOC(=C=O)C(Nc1ccc(Br)cc1)C1(C(=O)OCC)CCCC1=C=O.
What is the InChIKey of ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
The InChIKey is DAMSHCKVRCKVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO5/c1-3-12-28-18(14-25)19(23-17-9-7-16(22)8-10-17)21(20(26)27-4-2)11-5-6-15(21)13-24/h7-10,19,23H,3-6,11-12H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate?
ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate has a molecular weight of 450.33 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate is sourced from PubChem (CID 141448113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).