2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid

C14H14ClF2NO4 — CID 126804536

IUPAC2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H14ClF2NO4/c1-8(13(20)21)18(2)12(19)6-3-9-7-10(15)4-5-11(9)22-14(16)17/h3-8,14H,1-2H3,(H,20,21)
InChIKeyUCVJOIDKYLKOQD-UHFFFAOYSA-N
MW333.72 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid

2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid (PubChem CID 126804536) has the molecular formula C14H14ClF2NO4 and a molecular weight of 333.72 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid
PubChem CID126804536
Molecular FormulaC14H14ClF2NO4
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H14ClF2NO4/c1-8(13(20)21)18(2)12(19)6-3-9-7-10(15)4-5-11(9)22-14(16)17/h3-8,14H,1-2H3,(H,20,21)
InChIKeyUCVJOIDKYLKOQD-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid?
The IUPAC name of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid (CID 126804536) is 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C=Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid?
The InChIKey is UCVJOIDKYLKOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO4/c1-8(13(20)21)18(2)12(19)6-3-9-7-10(15)4-5-11(9)22-14(16)17/h3-8,14H,1-2H3,(H,20,21).
What are the key properties of 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid?
2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid has a molecular weight of 333.72 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-(difluoromethoxy)phenyl]prop-2-enoyl-methylamino]propanoic acid is sourced from PubChem (CID 126804536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).