methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate

C15H16FNO4 — CID 146141826

IUPACmethyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1COc2cc(F)ccc2C1
InChIInChI=1S/C15H16FNO4/c1-20-14(18)3-2-6-17-15(19)11-7-10-4-5-12(16)8-13(10)21-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)/b3-2+
InChIKeyOCUZDZGUEGPOJT-NSCUHMNNSA-N
MW293.29 g/mol
LogP1.22
Rot. Bonds4

About methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate

methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate (PubChem CID 146141826) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate
PubChem CID146141826
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Namemethyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1COc2cc(F)ccc2C1
InChIInChI=1S/C15H16FNO4/c1-20-14(18)3-2-6-17-15(19)11-7-10-4-5-12(16)8-13(10)21-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)/b3-2+
InChIKeyOCUZDZGUEGPOJT-NSCUHMNNSA-N
XLogP1.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate (CID 146141826) is methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1COc2cc(F)ccc2C1.
What is the InChIKey of methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate?
The InChIKey is OCUZDZGUEGPOJT-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-20-14(18)3-2-6-17-15(19)11-7-10-4-5-12(16)8-13(10)21-9-11/h2-5,8,11H,6-7,9H2,1H3,(H,17,19)/b3-2+.
What are the key properties of methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate has a molecular weight of 293.29 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(7-fluoro-3,4-dihydro-2H-chromene-3-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146141826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).