(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one

C22H24F2N2O3 — CID 56533355

IUPAC(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(Nc3ccccc3)C2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O3/c1-2-28-20-14-16(8-10-19(20)29-22(23)24)9-11-21(27)26-13-12-18(15-26)25-17-6-4-3-5-7-17/h3-11,14,18,22,25H,2,12-13,15H2,1H3/b11-9+
InChIKeyVYNUIPKLTFCPIC-PKNBQFBNSA-N
MW402.44 g/mol
LogP4.41
Rot. Bonds8

About (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one

(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one (PubChem CID 56533355) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
PubChem CID56533355
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one
SMILESCCOc1cc(/C=C/C(=O)N2CCC(Nc3ccccc3)C2)ccc1OC(F)F
InChIInChI=1S/C22H24F2N2O3/c1-2-28-20-14-16(8-10-19(20)29-22(23)24)9-11-21(27)26-13-12-18(15-26)25-17-6-4-3-5-7-17/h3-11,14,18,22,25H,2,12-13,15H2,1H3/b11-9+
InChIKeyVYNUIPKLTFCPIC-PKNBQFBNSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.41
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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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 31309495
2-[4-[3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451715
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566499
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]prop-2-enamide
CID 55979215
(E)-1-(4-benzoylpiperidin-1-yl)-3-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 55506249
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 56580901
(E)-1-(3-anilinopiperidin-1-yl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 75475815
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892647
N-[2-[[(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 51153100
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one (CID 56533355) is (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCC(Nc3ccccc3)C2)ccc1OC(F)F.
What is the InChIKey of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one?
The InChIKey is VYNUIPKLTFCPIC-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-2-28-20-14-16(8-10-19(20)29-22(23)24)9-11-21(27)26-13-12-18(15-26)25-17-6-4-3-5-7-17/h3-11,14,18,22,25H,2,12-13,15H2,1H3/b11-9+.
What are the key properties of (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one?
(E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one has a molecular weight of 402.44 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-anilinopyrrolidin-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 56533355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).