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

C21H21ClFNO2 — CID 40851049

IUPAC(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-8-3-17(4-9-18)14-24(15-20-2-1-13-26-20)21(25)12-7-16-5-10-19(23)11-6-16/h3-12,20H,1-2,13-15H2/b12-7+/t20-/m1/s1
InChIKeyFSYCFIOGPCDHBK-ACGJQVIASA-N
MW373.86 g/mol
LogP4.70
Rot. Bonds6

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

(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 40851049) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID40851049
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-8-3-17(4-9-18)14-24(15-20-2-1-13-26-20)21(25)12-7-16-5-10-19(23)11-6-16/h3-12,20H,1-2,13-15H2/b12-7+/t20-/m1/s1
InChIKeyFSYCFIOGPCDHBK-ACGJQVIASA-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]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-3-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 19120021
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-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6023663
N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19119995
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
(E)-3-(2-aminopyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 131944691
N-(oxolan-2-ylmethyl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75904558

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 40851049) is (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)N(Cc1ccc(Cl)cc1)C[C@H]1CCCO1.
What is the InChIKey of (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is FSYCFIOGPCDHBK-ACGJQVIASA-N. The full InChI is InChI=1S/C21H21ClFNO2/c22-18-8-3-17(4-9-18)14-24(15-20-2-1-13-26-20)21(25)12-7-16-5-10-19(23)11-6-16/h3-12,20H,1-2,13-15H2/b12-7+/t20-/m1/s1.
What are the key properties of (E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]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)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 40851049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).