ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate

C17H17FO5 — CID 102455440

IUPACethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)/C=C1\COc2ccc(F)cc2C=C1C(=O)OCC
InChIInChI=1S/C17H17FO5/c1-3-21-16(19)9-12-10-23-15-6-5-13(18)7-11(15)8-14(12)17(20)22-4-2/h5-9H,3-4,10H2,1-2H3/b12-9+
InChIKeySIYGMTYJLIUWEU-FMIVXFBMSA-N
MW320.32 g/mol
LogP2.65
Rot. Bonds4

About ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate

ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate (PubChem CID 102455440) has the molecular formula C17H17FO5 and a molecular weight of 320.32 g/mol. Its IUPAC name is ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate
PubChem CID102455440
Molecular FormulaC17H17FO5
Molecular Weight320.32 g/mol
Exact Mass320.11
IUPAC Nameethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)/C=C1\COc2ccc(F)cc2C=C1C(=O)OCC
InChIInChI=1S/C17H17FO5/c1-3-21-16(19)9-12-10-23-15-6-5-13(18)7-11(15)8-14(12)17(20)22-4-2/h5-9H,3-4,10H2,1-2H3/b12-9+
InChIKeySIYGMTYJLIUWEU-FMIVXFBMSA-N
XLogP2.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.65
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

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ethyl 6-fluoro-3-hydroxy-2H-chromene-4-carboxylate
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ethyl (2Z)-2-(5-fluoro-3-oxo-1-benzofuran-2-ylidene)acetate
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ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
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ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-fluoro-2-formylbenzoate
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6-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-2H-chromene-3-carboxamide
CID 110000594
ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
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CID 8743568

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate (CID 102455440) is ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate is CCOC(=O)/C=C1\COc2ccc(F)cc2C=C1C(=O)OCC.
What is the InChIKey of ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate?
The InChIKey is SIYGMTYJLIUWEU-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H17FO5/c1-3-21-16(19)9-12-10-23-15-6-5-13(18)7-11(15)8-14(12)17(20)22-4-2/h5-9H,3-4,10H2,1-2H3/b12-9+.
What are the key properties of ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate?
ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(2-ethoxy-2-oxoethylidene)-7-fluoro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 102455440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).