(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide

C18H17BrFNO2 — CID 31917474

IUPAC(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)cc2)cc1F
InChIInChI=1S/C18H17BrFNO2/c1-21(12-14-5-9-17(23-2)16(20)11-14)18(22)10-6-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3/b10-6+
InChIKeyDXDGZRQBCUCCNL-UXBLZVDNSA-N
MW378.24 g/mol
LogP4.27
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide

(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide (PubChem CID 31917474) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
PubChem CID31917474
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)cc2)cc1F
InChIInChI=1S/C18H17BrFNO2/c1-21(12-14-5-9-17(23-2)16(20)11-14)18(22)10-6-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3/b10-6+
InChIKeyDXDGZRQBCUCCNL-UXBLZVDNSA-N
XLogP4.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 54.27
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-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide (CID 31917474) is (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide is COc1ccc(CN(C)C(=O)/C=C/c2ccc(Br)cc2)cc1F.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
The InChIKey is DXDGZRQBCUCCNL-UXBLZVDNSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-21(12-14-5-9-17(23-2)16(20)11-14)18(22)10-6-13-3-7-15(19)8-4-13/h3-11H,12H2,1-2H3/b10-6+.
What are the key properties of (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide?
(E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide has a molecular weight of 378.24 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 31917474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).