(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

C18H17BrFNO3 — CID 98875452

IUPAC(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C18H17BrFNO3/c1-23-15-5-7-17(24-2)12(10-15)3-8-18(22)21-11-13-9-14(20)4-6-16(13)19/h3-10H,11H2,1-2H3,(H,21,22)/b8-3+
InChIKeyPHSLFTZTMDPUNK-FPYGCLRLSA-N
MW394.24 g/mol
LogP3.93
Rot. Bonds6

About (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide

(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 98875452) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID98875452
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C18H17BrFNO3/c1-23-15-5-7-17(24-2)12(10-15)3-8-18(22)21-11-13-9-14(20)4-6-16(13)19/h3-10H,11H2,1-2H3,(H,21,22)/b8-3+
InChIKeyPHSLFTZTMDPUNK-FPYGCLRLSA-N
XLogP3.93
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 47099182
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(5-fluoro-2-methoxyphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949466
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707
(E)-N-(2,5-dibromophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 39166862
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55509565
(E)-3-(2,5-dimethoxyphenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 94178991
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
(E)-3-(2,5-dimethoxyphenyl)-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 9050989
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide (CID 98875452) is (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(/C=C/C(=O)NCc2cc(F)ccc2Br)c1.
What is the InChIKey of (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is PHSLFTZTMDPUNK-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-23-15-5-7-17(24-2)12(10-15)3-8-18(22)21-11-13-9-14(20)4-6-16(13)19/h3-10H,11H2,1-2H3,(H,21,22)/b8-3+.
What are the key properties of (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide?
(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 394.24 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 98875452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).