dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H18FNO7 — CID 168633154

IUPACdimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESC=CCOC(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(F)c1
InChIInChI=1S/C18H18FNO7/c1-4-7-27-16(21)11-5-6-14(13(19)8-11)20-10-26-9-12(17(22)24-2)15(20)18(23)25-3/h4-6,8H,1,7,9-10H2,2-3H3
InChIKeyRDUYPZSAXYOXAG-UHFFFAOYSA-N
MW379.34 g/mol
LogP1.56
Rot. Bonds6

About dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633154) has the molecular formula C18H18FNO7 and a molecular weight of 379.34 g/mol. Its IUPAC name is dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633154
Molecular FormulaC18H18FNO7
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Namedimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESC=CCOC(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(F)c1
InChIInChI=1S/C18H18FNO7/c1-4-7-27-16(21)11-5-6-14(13(19)8-11)20-10-26-9-12(17(22)24-2)15(20)18(23)25-3/h4-6,8H,1,7,9-10H2,2-3H3
InChIKeyRDUYPZSAXYOXAG-UHFFFAOYSA-N
XLogP1.56
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-(4-fluoro-2-formylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634660
dimethyl 3-[2-fluoro-4-[(4-fluorophenyl)carbamoylamino]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635364
dimethyl 3-(3,4-difluoro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633526
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-fluoro-4-hydroxybenzoic acid
CID 168635588
dimethyl 3-(3-acetamido-2,4-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635290
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(2-bromo-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631811
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2,5,6-trifluorobenzoic acid
CID 168631903

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633154) is dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is C=CCOC(=O)c1ccc(N2COCC(C(=O)OC)=C2C(=O)OC)c(F)c1.
What is the InChIKey of dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is RDUYPZSAXYOXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO7/c1-4-7-27-16(21)11-5-6-14(13(19)8-11)20-10-26-9-12(17(22)24-2)15(20)18(23)25-3/h4-6,8H,1,7,9-10H2,2-3H3.
What are the key properties of dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 379.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-fluoro-4-prop-2-enoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).