(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid

C14H15F2NO4 — CID 103205841

IUPAC(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C14H15F2NO4/c15-12(16)9-21-8-7-13(18)17-11-4-1-10(2-5-11)3-6-14(19)20/h1-6,12H,7-9H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyDZVVHNMXQIWTLE-ZZXKWVIFSA-N
MW299.27 g/mol
LogP2.39
Rot. Bonds8

About (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid (PubChem CID 103205841) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
PubChem CID103205841
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C14H15F2NO4/c15-12(16)9-21-8-7-13(18)17-11-4-1-10(2-5-11)3-6-14(19)20/h1-6,12H,7-9H2,(H,17,18)(H,19,20)/b6-3+
InChIKeyDZVVHNMXQIWTLE-ZZXKWVIFSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205766
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
N-(4-cyanophenyl)-3-(2,2-difluoroethoxy)propanamide
CID 82005179
3-(2,2-difluoroethoxy)-N-(4-sulfamoylphenyl)propanamide
CID 103208726
N-[4-(2-aminoethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103205444
N-[4-(cyanomethyl)phenyl]-3-(2,2-difluoroethoxy)propanamide
CID 103208243
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
3-(2,2-difluoroethoxy)-N-[4-(sulfamoylmethyl)phenyl]propanamide
CID 103211679
2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid (CID 103205841) is (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)CCOCC(F)F)cc1.
What is the InChIKey of (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is DZVVHNMXQIWTLE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H15F2NO4/c15-12(16)9-21-8-7-13(18)17-11-4-1-10(2-5-11)3-6-14(19)20/h1-6,12H,7-9H2,(H,17,18)(H,19,20)/b6-3+.
What are the key properties of (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 299.27 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(2,2-difluoroethoxy)propanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103205841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).