2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

C22H20F2N2O3 — CID 162685512

IUPAC2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2c(F)cc(C(C)C)cc2F)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C22H20F2N2O3/c1-11(2)13-6-17(23)20(18(24)7-13)15-8-19(26-10-12(3)22(27)28)16(9-25)14-4-5-29-21(14)15/h6-8,11,26H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyQQSSJQGNBKZTSJ-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.61
Rot. Bonds6

About 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685512) has the molecular formula C22H20F2N2O3 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685512
Molecular FormulaC22H20F2N2O3
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2c(F)cc(C(C)C)cc2F)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C22H20F2N2O3/c1-11(2)13-6-17(23)20(18(24)7-13)15-8-19(26-10-12(3)22(27)28)16(9-25)14-4-5-29-21(14)15/h6-8,11,26H,3-5,10H2,1-2H3,(H,27,28)
InChIKeyQQSSJQGNBKZTSJ-UHFFFAOYSA-N
XLogP4.61
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.61
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-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685512) is 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2c(F)cc(C(C)C)cc2F)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is QQSSJQGNBKZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O3/c1-11(2)13-6-17(23)20(18(24)7-13)15-8-19(26-10-12(3)22(27)28)16(9-25)14-4-5-29-21(14)15/h6-8,11,26H,3-5,10H2,1-2H3,(H,27,28).
What are the key properties of 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 398.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-(2,6-difluoro-4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).