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

C20H15F3N2O3 — CID 162685609

IUPAC2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C20H15F3N2O3/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)20(21,22)23/h2-5,8,25H,1,6-7,10H2,(H,26,27)
InChIKeyYWFUIPHALVKKLY-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.23
Rot. Bonds5

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

2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685609) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685609
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C20H15F3N2O3/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)20(21,22)23/h2-5,8,25H,1,6-7,10H2,(H,26,27)
InChIKeyYWFUIPHALVKKLY-UHFFFAOYSA-N
XLogP4.23
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685609) is 2-[[[4-cyano-7-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is YWFUIPHALVKKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3/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)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-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 388.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).