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

C21H22FNO3 — CID 162685494

IUPAC2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1F)CCO2)C(=O)O
InChIInChI=1S/C21H22FNO3/c1-12(2)14-4-6-15(7-5-14)17-10-18(23-11-13(3)21(24)25)19(22)16-8-9-26-20(16)17/h4-7,10,12,23H,3,8-9,11H2,1-2H3,(H,24,25)
InChIKeyCHPLUJXXDAHXJK-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.60
Rot. Bonds6

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

2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685494) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685494
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1F)CCO2)C(=O)O
InChIInChI=1S/C21H22FNO3/c1-12(2)14-4-6-15(7-5-14)17-10-18(23-11-13(3)21(24)25)19(22)16-8-9-26-20(16)17/h4-7,10,12,23H,3,8-9,11H2,1-2H3,(H,24,25)
InChIKeyCHPLUJXXDAHXJK-UHFFFAOYSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685494) is 2-[[[4-fluoro-7-(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-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc(C(C)C)cc2)c2c(c1F)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is CHPLUJXXDAHXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-12(2)14-4-6-15(7-5-14)17-10-18(23-11-13(3)21(24)25)19(22)16-8-9-26-20(16)17/h4-7,10,12,23H,3,8-9,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 355.41 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-fluoro-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).