methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate

C17H14FNO4 — CID 123900615

IUPACmethyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(F)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C17H14FNO4/c1-22-15(20)11-10-12-6-5-9-14(18)16(12)19-17(21)23-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,21)
InChIKeyXHCAGACFRMBZSH-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.62
Rot. Bonds4

About methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate

methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate (PubChem CID 123900615) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
PubChem CID123900615
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(F)c1NC(=O)Oc1ccccc1
InChIInChI=1S/C17H14FNO4/c1-22-15(20)11-10-12-6-5-9-14(18)16(12)19-17(21)23-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,21)
InChIKeyXHCAGACFRMBZSH-UHFFFAOYSA-N
XLogP3.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.62
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 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate (CID 123900615) is methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate is COC(=O)C=Cc1cccc(F)c1NC(=O)Oc1ccccc1.
What is the InChIKey of methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate?
The InChIKey is XHCAGACFRMBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-22-15(20)11-10-12-6-5-9-14(18)16(12)19-17(21)23-13-7-3-2-4-8-13/h2-11H,1H3,(H,19,21).
What are the key properties of methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate?
methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate has a molecular weight of 315.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-fluoro-2-(phenoxycarbonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 123900615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).