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

C21H21ClFNO2 — CID 19119945

IUPAC(E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-8-3-16(4-9-18)7-12-21(25)24(15-20-2-1-13-26-20)14-17-5-10-19(23)11-6-17/h3-12,20H,1-2,13-15H2/b12-7+
InChIKeyKNMOPTSDPIRJHS-KPKJPENVSA-N
MW373.86 g/mol
LogP4.70
Rot. Bonds6

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

(E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 19119945) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID19119945
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)CC1CCCO1
InChIInChI=1S/C21H21ClFNO2/c22-18-8-3-16(4-9-18)7-12-21(25)24(15-20-2-1-13-26-20)14-17-5-10-19(23)11-6-17/h3-12,20H,1-2,13-15H2/b12-7+
InChIKeyKNMOPTSDPIRJHS-KPKJPENVSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 19119945) is (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(Cc1ccc(F)cc1)CC1CCCO1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is KNMOPTSDPIRJHS-KPKJPENVSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c22-18-8-3-16(4-9-18)7-12-21(25)24(15-20-2-1-13-26-20)14-17-5-10-19(23)11-6-17/h3-12,20H,1-2,13-15H2/b12-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(4-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-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 19119945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).