dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate

C16H18FNO4 — CID 6371650

IUPACdimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(\C)NCc1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-11(18-10-12-4-6-13(17)7-5-12)14(16(20)22-3)8-9-15(19)21-2/h4-9,18H,10H2,1-3H3/b9-8+,14-11-
InChIKeyXJWWSYBVIJCORI-LSHJULRISA-N
MW307.32 g/mol
LogP2.09
Rot. Bonds6

About dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate

dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate (PubChem CID 6371650) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate
PubChem CID6371650
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Namedimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate
SMILESCOC(=O)/C=C/C(C(=O)OC)=C(\C)NCc1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-11(18-10-12-4-6-13(17)7-5-12)14(16(20)22-3)8-9-15(19)21-2/h4-9,18H,10H2,1-3H3/b9-8+,14-11-
InChIKeyXJWWSYBVIJCORI-LSHJULRISA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate?
The IUPAC name of dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate (CID 6371650) is dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate.
What is the SMILES notation for dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate?
The canonical SMILES for dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate is COC(=O)/C=C/C(C(=O)OC)=C(\C)NCc1ccc(F)cc1.
What is the InChIKey of dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate?
The InChIKey is XJWWSYBVIJCORI-LSHJULRISA-N. The full InChI is InChI=1S/C16H18FNO4/c1-11(18-10-12-4-6-13(17)7-5-12)14(16(20)22-3)8-9-15(19)21-2/h4-9,18H,10H2,1-3H3/b9-8+,14-11-.
What are the key properties of dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate?
dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate has a molecular weight of 307.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,4Z)-4-[1-[(4-fluorophenyl)methylamino]ethylidene]pent-2-enedioate is sourced from PubChem (CID 6371650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).