(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide

C21H28FN2O8P — CID 139341146

IUPAC(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide
SMILESCCOC(OCC)c1ccccc1OP1OCC2OC(N(C)/C=C(/F)C(=O)NC=O)CC2O1
InChIInChI=1S/C21H28FN2O8P/c1-4-27-21(28-5-2)14-8-6-7-9-16(14)31-33-29-12-18-17(32-33)10-19(30-18)24(3)11-15(22)20(26)23-13-25/h6-9,11,13,17-19,21H,4-5,10,12H2,1-3H3,(H,23,25,26)/b15-11+
InChIKeyXAOFFSNAWNCWKS-RVDMUPIBSA-N
MW486.43 g/mol
LogP2.91
Rot. Bonds11

About (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide

(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide (PubChem CID 139341146) has the molecular formula C21H28FN2O8P and a molecular weight of 486.43 g/mol. Its IUPAC name is (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide
PubChem CID139341146
Molecular FormulaC21H28FN2O8P
Molecular Weight486.43 g/mol
Exact Mass486.16
IUPAC Name(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide
SMILESCCOC(OCC)c1ccccc1OP1OCC2OC(N(C)/C=C(/F)C(=O)NC=O)CC2O1
InChIInChI=1S/C21H28FN2O8P/c1-4-27-21(28-5-2)14-8-6-7-9-16(14)31-33-29-12-18-17(32-33)10-19(30-18)24(3)11-15(22)20(26)23-13-25/h6-9,11,13,17-19,21H,4-5,10,12H2,1-3H3,(H,23,25,26)/b15-11+
InChIKeyXAOFFSNAWNCWKS-RVDMUPIBSA-N
XLogP2.91
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide?
The IUPAC name of (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide (CID 139341146) is (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide.
What is the SMILES notation for (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide?
The canonical SMILES for (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide is CCOC(OCC)c1ccccc1OP1OCC2OC(N(C)/C=C(/F)C(=O)NC=O)CC2O1.
What is the InChIKey of (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide?
The InChIKey is XAOFFSNAWNCWKS-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H28FN2O8P/c1-4-27-21(28-5-2)14-8-6-7-9-16(14)31-33-29-12-18-17(32-33)10-19(30-18)24(3)11-15(22)20(26)23-13-25/h6-9,11,13,17-19,21H,4-5,10,12H2,1-3H3,(H,23,25,26)/b15-11+.
What are the key properties of (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide?
(E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide has a molecular weight of 486.43 g/mol, XLogP of 2.91, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-[2-(diethoxymethyl)phenoxy]-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-methylamino]-2-fluoro-N-formylprop-2-enamide is sourced from PubChem (CID 139341146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).