(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid

C15H16FNO4 — CID 104781371

IUPAC(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NC(=O)C2CCOCC2)ccc1F
InChIInChI=1S/C15H16FNO4/c16-13-3-2-12(9-11(13)1-4-14(18)19)17-15(20)10-5-7-21-8-6-10/h1-4,9-10H,5-8H2,(H,17,20)(H,18,19)/b4-1+
InChIKeyDVMMRRYFWFTCFF-DAFODLJHSA-N
MW293.29 g/mol
LogP2.29
Rot. Bonds4

About (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid

(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid (PubChem CID 104781371) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid
PubChem CID104781371
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(NC(=O)C2CCOCC2)ccc1F
InChIInChI=1S/C15H16FNO4/c16-13-3-2-12(9-11(13)1-4-14(18)19)17-15(20)10-5-7-21-8-6-10/h1-4,9-10H,5-8H2,(H,17,20)(H,18,19)/b4-1+
InChIKeyDVMMRRYFWFTCFF-DAFODLJHSA-N
XLogP2.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1551725
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CID 155555547
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CID 101539794
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CID 304780
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CID 2146196
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CID 91704866
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CID 31963428
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CID 86655229
CID 86655229

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid (CID 104781371) is (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(NC(=O)C2CCOCC2)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is DVMMRRYFWFTCFF-DAFODLJHSA-N. The full InChI is InChI=1S/C15H16FNO4/c16-13-3-2-12(9-11(13)1-4-14(18)19)17-15(20)10-5-7-21-8-6-10/h1-4,9-10H,5-8H2,(H,17,20)(H,18,19)/b4-1+.
What are the key properties of (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 293.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-(oxane-4-carbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104781371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).