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

C23H22F2N2O3 — CID 170281061

IUPAC2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc([C@H](C)C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C23H22F2N2O3/c1-13(22(28)29)12-27-20-10-18(21-17(8-9-30-21)19(20)11-26)16-6-4-15(5-7-16)14(2)23(3,24)25/h4-7,10,14,27H,1,8-9,12H2,2-3H3,(H,28,29)/t14-/m0/s1
InChIKeyGQIWZVOORHKTDI-AWEZNQCLSA-N
MW412.44 g/mol
LogP4.97
Rot. Bonds7

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

2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 170281061) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID170281061
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc([C@H](C)C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C23H22F2N2O3/c1-13(22(28)29)12-27-20-10-18(21-17(8-9-30-21)19(20)11-26)16-6-4-15(5-7-16)14(2)23(3,24)25/h4-7,10,14,27H,1,8-9,12H2,2-3H3,(H,28,29)/t14-/m0/s1
InChIKeyGQIWZVOORHKTDI-AWEZNQCLSA-N
XLogP4.97
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.97
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'}

Analyze 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 170281061) is 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]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-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc([C@H](C)C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is GQIWZVOORHKTDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-13(22(28)29)12-27-20-10-18(21-17(8-9-30-21)19(20)11-26)16-6-4-15(5-7-16)14(2)23(3,24)25/h4-7,10,14,27H,1,8-9,12H2,2-3H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-cyano-7-[4-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 412.44 g/mol, XLogP of 4.97, 7 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-[(2S)-3,3-difluorobutan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 170281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).