(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C21H21F2NO2 — CID 47087967

IUPAC(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C21H21F2NO2/c22-18-9-6-16(7-10-18)8-11-21(25)24(15-20-5-2-12-26-20)14-17-3-1-4-19(23)13-17/h1,3-4,6-11,13,20H,2,5,12,14-15H2/b11-8+
InChIKeyZFZWEPGMPNNNAW-DHZHZOJOSA-N
MW357.40 g/mol
LogP4.19
Rot. Bonds6

About (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 47087967) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID47087967
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1cccc(F)c1)CC1CCCO1
InChIInChI=1S/C21H21F2NO2/c22-18-9-6-16(7-10-18)8-11-21(25)24(15-20-5-2-12-26-20)14-17-3-1-4-19(23)13-17/h1,3-4,6-11,13,20H,2,5,12,14-15H2/b11-8+
InChIKeyZFZWEPGMPNNNAW-DHZHZOJOSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 47087967) is (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N(Cc1cccc(F)c1)CC1CCCO1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is ZFZWEPGMPNNNAW-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21F2NO2/c22-18-9-6-16(7-10-18)8-11-21(25)24(15-20-5-2-12-26-20)14-17-3-1-4-19(23)13-17/h1,3-4,6-11,13,20H,2,5,12,14-15H2/b11-8+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 357.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 47087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).