2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

C20H15F3N2O4 — CID 162685509

IUPAC2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C20H15F3N2O4/c1-11(19(26)27)10-25-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25H,1,6-7,10H2,(H,26,27)
InChIKeyDSJALFLUVPYQFS-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.11
Rot. Bonds6

About 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685509) has the molecular formula C20H15F3N2O4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685509
Molecular FormulaC20H15F3N2O4
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C20H15F3N2O4/c1-11(19(26)27)10-25-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25H,1,6-7,10H2,(H,26,27)
InChIKeyDSJALFLUVPYQFS-UHFFFAOYSA-N
XLogP4.11
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685509) is 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is DSJALFLUVPYQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O4/c1-11(19(26)27)10-25-17-8-15(18-14(6-7-28-18)16(17)9-24)12-2-4-13(5-3-12)29-20(21,22)23/h2-5,8,25H,1,6-7,10H2,(H,26,27).
What are the key properties of 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 404.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).