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

C22H22F2N2O3 — CID 162685594

IUPAC2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=NCc1c(NCC(=C)C(=O)O)cc(-c2ccc(C(C)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C22H22F2N2O3/c1-13(21(27)28)11-26-19-10-17(14-4-6-15(7-5-14)22(2,23)24)20-16(8-9-29-20)18(19)12-25-3/h4-7,10,26H,1,3,8-9,11-12H2,2H3,(H,27,28)
InChIKeyOJLLCNCTHFDEHX-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.65
Rot. Bonds8

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

2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685594) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685594
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=NCc1c(NCC(=C)C(=O)O)cc(-c2ccc(C(C)(F)F)cc2)c2c1CCO2
InChIInChI=1S/C22H22F2N2O3/c1-13(21(27)28)11-26-19-10-17(14-4-6-15(7-5-14)22(2,23)24)20-16(8-9-29-20)18(19)12-25-3/h4-7,10,26H,1,3,8-9,11-12H2,2H3,(H,27,28)
InChIKeyOJLLCNCTHFDEHX-UHFFFAOYSA-N
XLogP4.65
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.65
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': 'imine_1', '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-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685594) is 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=NCc1c(NCC(=C)C(=O)O)cc(-c2ccc(C(C)(F)F)cc2)c2c1CCO2.
What is the InChIKey of 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is OJLLCNCTHFDEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-13(21(27)28)11-26-19-10-17(14-4-6-15(7-5-14)22(2,23)24)20-16(8-9-29-20)18(19)12-25-3/h4-7,10,26H,1,3,8-9,11-12H2,2H3,(H,27,28).
What are the key properties of 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 400.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-[4-(1,1-difluoroethyl)phenyl]-4-[(methylideneamino)methyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).