methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate

C20H16F2N2O6 — CID 10364693

IUPACmethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2cc(F)c(/C=C3\OC(=O)NC3=O)c(F)c2)cc1
InChIInChI=1S/C20H16F2N2O6/c1-28-19(26)16(23)6-10-2-4-11(5-3-10)29-12-7-14(21)13(15(22)8-12)9-17-18(25)24-20(27)30-17/h2-5,7-9,16H,6,23H2,1H3,(H,24,25,27)/b17-9-
InChIKeyJPSREXAVJGNSTI-MFOYZWKCSA-N
MW418.35 g/mol
LogP2.41
Rot. Bonds6

About methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate

methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate (PubChem CID 10364693) has the molecular formula C20H16F2N2O6 and a molecular weight of 418.35 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
PubChem CID10364693
Molecular FormulaC20H16F2N2O6
Molecular Weight418.35 g/mol
Exact Mass418.10
IUPAC Namemethyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2cc(F)c(/C=C3\OC(=O)NC3=O)c(F)c2)cc1
InChIInChI=1S/C20H16F2N2O6/c1-28-19(26)16(23)6-10-2-4-11(5-3-10)29-12-7-14(21)13(15(22)8-12)9-17-18(25)24-20(27)30-17/h2-5,7-9,16H,6,23H2,1H3,(H,24,25,27)/b17-9-
InChIKeyJPSREXAVJGNSTI-MFOYZWKCSA-N
XLogP2.41
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoic acid
CID 10363833
2-amino-3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 67014816
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-fluorophenoxy]phenyl]propanoate
CID 22669012
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-3,5-difluorophenyl]propanoate
CID 87236565
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 91368033
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-amino-3-[4-[3-chloro-4-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]phenyl]propanoate
CID 25217533
3-[4-[4-[(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]phenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67015081
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
5-[[4-(4-fluorophenoxy)phenyl]methylidene]-1,3-oxazolidine-2,4-dione
CID 69015481

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate (CID 10364693) is methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2cc(F)c(/C=C3\OC(=O)NC3=O)c(F)c2)cc1.
What is the InChIKey of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
The InChIKey is JPSREXAVJGNSTI-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H16F2N2O6/c1-28-19(26)16(23)6-10-2-4-11(5-3-10)29-12-7-14(21)13(15(22)8-12)9-17-18(25)24-20(27)30-17/h2-5,7-9,16H,6,23H2,1H3,(H,24,25,27)/b17-9-.
What are the key properties of methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate?
methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate has a molecular weight of 418.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[4-[(Z)-(2,4-dioxo-1,3-oxazolidin-5-ylidene)methyl]-3,5-difluorophenoxy]phenyl]propanoate is sourced from PubChem (CID 10364693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).