(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide

C18H14F2N2O2 — CID 38224728

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H14F2N2O2/c1-22(11-12-6-7-13(19)10-14(12)20)18(23)9-8-17-21-15-4-2-3-5-16(15)24-17/h2-10H,11H2,1H3/b9-8+
InChIKeyBFUWHNVNGKHIDD-CMDGGOBGSA-N
MW328.32 g/mol
LogP3.78
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide (PubChem CID 38224728) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
PubChem CID38224728
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H14F2N2O2/c1-22(11-12-6-7-13(19)10-14(12)20)18(23)9-8-17-21-15-4-2-3-5-16(15)24-17/h2-10H,11H2,1H3/b9-8+
InChIKeyBFUWHNVNGKHIDD-CMDGGOBGSA-N
XLogP3.78
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-3-(1,3-benzoxazol-2-yl)-N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 60578744
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
N-[(2,4-difluorophenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166392
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
(E)-3-(1,3-benzoxazol-2-yl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]prop-2-enamide
CID 26980460
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
CID 60533662
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
CID 38228657
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide (CID 38224728) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide is CN(Cc1ccc(F)cc1F)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is BFUWHNVNGKHIDD-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-22(11-12-6-7-13(19)10-14(12)20)18(23)9-8-17-21-15-4-2-3-5-16(15)24-17/h2-10H,11H2,1H3/b9-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 328.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 38224728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).