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

C21H21ClFNO2 — CID 19120021

IUPAC(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-10-7-16(8-11-18)9-12-21(25)24(15-19-5-3-13-26-19)14-17-4-1-2-6-20(17)23/h1-2,4,6-12,19H,3,5,13-15H2/b12-9+
InChIKeyYDSJFOUGFJYODF-FMIVXFBMSA-N
MW373.86 g/mol
LogP4.70
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 19120021) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID19120021
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1F)CC1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-10-7-16(8-11-18)9-12-21(25)24(15-19-5-3-13-26-19)14-17-4-1-2-6-20(17)23/h1-2,4,6-12,19H,3,5,13-15H2/b12-9+
InChIKeyYDSJFOUGFJYODF-FMIVXFBMSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.70
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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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
2-chloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120008
N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylprop-2-enamide
CID 75910284
N-ethyl-3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3350679
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
(E)-N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-pyridin-4-ylprop-2-enamide
CID 42522718
2-(2,4-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)acetamide
CID 19120019
N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 19120015
2-bromo-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19120010
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558
3,6-dichloro-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 19120180

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 19120021) is (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccccc1F)CC1CCCO1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is YDSJFOUGFJYODF-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c22-18-10-7-16(8-11-18)9-12-21(25)24(15-19-5-3-13-26-19)14-17-4-1-2-6-20(17)23/h1-2,4,6-12,19H,3,5,13-15H2/b12-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 373.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 19120021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).