diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate

C21H24ClFN2O5 — CID 139799485

IUPACdiethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate
SMILESC=CC(=O)Nc1cc(N(C=C(C(=O)OCC)C(=O)OCC)C2CC2)c(C)c(Cl)c1F
InChIInChI=1S/C21H24ClFN2O5/c1-5-17(26)24-15-10-16(12(4)18(22)19(15)23)25(13-8-9-13)11-14(20(27)29-6-2)21(28)30-7-3/h5,10-11,13H,1,6-9H2,2-4H3,(H,24,26)
InChIKeyUIENIOPUUNUKRU-UHFFFAOYSA-N
MW438.88 g/mol
LogP3.89
Rot. Bonds9

About diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate

diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate (PubChem CID 139799485) has the molecular formula C21H24ClFN2O5 and a molecular weight of 438.88 g/mol. Its IUPAC name is diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate
PubChem CID139799485
Molecular FormulaC21H24ClFN2O5
Molecular Weight438.88 g/mol
Exact Mass438.14
IUPAC Namediethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate
SMILESC=CC(=O)Nc1cc(N(C=C(C(=O)OCC)C(=O)OCC)C2CC2)c(C)c(Cl)c1F
InChIInChI=1S/C21H24ClFN2O5/c1-5-17(26)24-15-10-16(12(4)18(22)19(15)23)25(13-8-9-13)11-14(20(27)29-6-2)21(28)30-7-3/h5,10-11,13H,1,6-9H2,2-4H3,(H,24,26)
InChIKeyUIENIOPUUNUKRU-UHFFFAOYSA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[3,4,5-trifluoro-N-(oxan-4-yl)anilino]methylidene]propanedioate
CID 59002926
diethyl 2-[[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyclopropylamino]methylidene]propanedioate
CID 15698233
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66921446
diethyl 2-[2-(4-chloro-5-fluoro-6-methyl-2-pyridinyl)-2-cyclopropylethylidene]propanedioate
CID 10499358
diethyl 2-[(N-ethyl-2,3,4-trifluoroanilino)methylidene]propanedioate
CID 10914932
ethyl 2-amino-3-[2-(2-chloro-3,5-difluoro-4-methylbenzoyl)cyclopropyl]prop-2-enoate
CID 173401335
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
ethyl 2-(prop-2-enoylamino)-4-(1,2,3-trifluoropropoxy)benzoate
CID 175559382
diethyl (E)-2-(3-chloro-N-cyclopropyl-4-fluoroanilino)but-2-enedioate
CID 67644729

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate (CID 139799485) is diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate is C=CC(=O)Nc1cc(N(C=C(C(=O)OCC)C(=O)OCC)C2CC2)c(C)c(Cl)c1F.
What is the InChIKey of diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate?
The InChIKey is UIENIOPUUNUKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O5/c1-5-17(26)24-15-10-16(12(4)18(22)19(15)23)25(13-8-9-13)11-14(20(27)29-6-2)21(28)30-7-3/h5,10-11,13H,1,6-9H2,2-4H3,(H,24,26).
What are the key properties of diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate?
diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate has a molecular weight of 438.88 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-chloro-N-cyclopropyl-4-fluoro-2-methyl-5-(prop-2-enoylamino)anilino]methylidene]propanedioate is sourced from PubChem (CID 139799485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).