(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide

C18H17ClFNO — CID 8761699

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO/c1-3-14-6-4-5-12(2)18(14)21-17(22)10-8-13-7-9-16(20)15(19)11-13/h4-11H,3H2,1-2H3,(H,21,22)/b10-8+
InChIKeyQCRCCJVCMKVOQK-CSKARUKUSA-N
MW317.79 g/mol
LogP5.00
Rot. Bonds4

About (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide (PubChem CID 8761699) has the molecular formula C18H17ClFNO and a molecular weight of 317.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
PubChem CID8761699
Molecular FormulaC18H17ClFNO
Molecular Weight317.79 g/mol
Exact Mass317.10
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO/c1-3-14-6-4-5-12(2)18(14)21-17(22)10-8-13-7-9-16(20)15(19)11-13/h4-11H,3H2,1-2H3,(H,21,22)/b10-8+
InChIKeyQCRCCJVCMKVOQK-CSKARUKUSA-N
XLogP5.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234
N-(2-ethyl-6-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 3643097
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 8714064
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 7900240
(E)-N-(2-ethyl-6-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 874179
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 8761389
(E)-N-(3-chloro-2,6-diethylphenyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7920597
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 46615951

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide (CID 8761699) is (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
The InChIKey is QCRCCJVCMKVOQK-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17ClFNO/c1-3-14-6-4-5-12(2)18(14)21-17(22)10-8-13-7-9-16(20)15(19)11-13/h4-11H,3H2,1-2H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide has a molecular weight of 317.79 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide is sourced from PubChem (CID 8761699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).