ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate

C18H22ClNO5 — CID 72793486

IUPACethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C18H22ClNO5/c1-3-24-16(22)15(20-13-9-7-12(19)8-10-13)18(17(23)25-4-2)11-5-6-14(18)21/h7-10,15,20H,3-6,11H2,1-2H3
InChIKeyPTCZGCUZWFWYDM-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.99
Rot. Bonds7

About ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate

ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate (PubChem CID 72793486) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
PubChem CID72793486
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nameethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)C1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C18H22ClNO5/c1-3-24-16(22)15(20-13-9-7-12(19)8-10-13)18(17(23)25-4-2)11-5-6-14(18)21/h7-10,15,20H,3-6,11H2,1-2H3
InChIKeyPTCZGCUZWFWYDM-UHFFFAOYSA-N
XLogP2.99
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
CID 51033325
ethyl (1R)-1-[(S)-furan-2-yl-(methoxycarbonylamino)methyl]-2-oxocyclopentane-1-carboxylate
CID 102186138
ethyl (1S)-1-[(methoxycarbonylamino)-phenylmethyl]-2-oxocyclopentane-1-carboxylate
CID 16759086
ethyl 1-[1-(4-bromoanilino)-3-oxo-2-propoxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448113
ethyl 2-(4-chloroanilino)-3-oxopropanoate
CID 87962411
ethyl 1-[1-(4-fluoroanilino)-3-oxo-2-propan-2-yloxyprop-2-enyl]-2-(oxomethylidene)cyclopentane-1-carboxylate
CID 141448158
1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
CID 67211001
ethyl (1R)-1-[(1R)-2-ethoxycarbonyl-1-(4-methoxyphenyl)prop-2-enyl]-2-oxocyclopentane-1-carboxylate
CID 134963299
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
CID 10598033
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 1-anilino-2-oxocyclopentane-1-carboxylate
CID 122404130

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate (CID 72793486) is ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate is CCOC(=O)C(Nc1ccc(Cl)cc1)C1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
The InChIKey is PTCZGCUZWFWYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-3-24-16(22)15(20-13-9-7-12(19)8-10-13)18(17(23)25-4-2)11-5-6-14(18)21/h7-10,15,20H,3-6,11H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate?
ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-chloroanilino)-2-ethoxy-2-oxoethyl]-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 72793486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).