(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide

C22H16ClF2N3O2 — CID 45170247

IUPAC(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)NCC1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C22H16ClF2N3O2/c23-19-8-14(16-9-26-12-27-10-16)5-15-7-18(30-22(15)19)11-28-21(29)4-1-13-6-17(24)2-3-20(13)25/h1-6,8-10,12,18H,7,11H2,(H,28,29)/b4-1+
InChIKeyBLUMTQBORFAOFY-DAFODLJHSA-N
MW427.84 g/mol
LogP4.21
Rot. Bonds5

About (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide

(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide (PubChem CID 45170247) has the molecular formula C22H16ClF2N3O2 and a molecular weight of 427.84 g/mol. Its IUPAC name is (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide
PubChem CID45170247
Molecular FormulaC22H16ClF2N3O2
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cc(F)ccc1F)NCC1Cc2cc(-c3cncnc3)cc(Cl)c2O1
InChIInChI=1S/C22H16ClF2N3O2/c23-19-8-14(16-9-26-12-27-10-16)5-15-7-18(30-22(15)19)11-28-21(29)4-1-13-6-17(24)2-3-20(13)25/h1-6,8-10,12,18H,7,11H2,(H,28,29)/b4-1+
InChIKeyBLUMTQBORFAOFY-DAFODLJHSA-N
XLogP4.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide (CID 45170247) is (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide is O=C(/C=C/c1cc(F)ccc1F)NCC1Cc2cc(-c3cncnc3)cc(Cl)c2O1.
What is the InChIKey of (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide?
The InChIKey is BLUMTQBORFAOFY-DAFODLJHSA-N. The full InChI is InChI=1S/C22H16ClF2N3O2/c23-19-8-14(16-9-26-12-27-10-16)5-15-7-18(30-22(15)19)11-28-21(29)4-1-13-6-17(24)2-3-20(13)25/h1-6,8-10,12,18H,7,11H2,(H,28,29)/b4-1+.
What are the key properties of (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide?
(E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide has a molecular weight of 427.84 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-(2,5-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 45170247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).