1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate

C16H16ClNO4 — CID 101403201

IUPAC1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
SMILESC=C(C(=O)OC)C(c1ccc(Cl)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H16ClNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3
InChIKeyIBGCVAMFIGOFBY-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.86
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate

1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate (PubChem CID 101403201) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
PubChem CID101403201
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
SMILESC=C(C(=O)OC)C(c1ccc(Cl)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H16ClNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3
InChIKeyIBGCVAMFIGOFBY-UHFFFAOYSA-N
XLogP2.86
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403200
1-O-ethyl 5-O-methyl (3R)-3-(4-chlorophenyl)-2,4-dimethylidenepentanedioate
CID 72701496
ethyl 3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylsulfonyl]-2-cyanobutanoate
CID 101446724
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
[(S)-(4-chlorophenyl)-cyanomethyl] ethyl carbonate
CID 11310993
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
methyl 2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]prop-2-enoate
CID 102356900
ethyl 3-(4-chlorobenzoyl)-2-cyano-5-(4-methylphenyl)-5-oxopentanoate
CID 44614628

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate (CID 101403201) is 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate is C=C(C(=O)OC)C(c1ccc(Cl)cc1)C(C#N)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate?
The InChIKey is IBGCVAMFIGOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate?
1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate has a molecular weight of 321.76 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate is sourced from PubChem (CID 101403201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).