(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

C18H17ClFNO3 — CID 8869884

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2F)cc(Cl)c1OC
InChIInChI=1S/C18H17ClFNO3/c1-23-16-10-12(9-14(19)18(16)24-2)7-8-17(22)21-11-13-5-3-4-6-15(13)20/h3-10H,11H2,1-2H3,(H,21,22)/b8-7+
InChIKeyJLVXPGHZVWDAOS-BQYQJAHWSA-N
MW349.79 g/mol
LogP3.83
Rot. Bonds6

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (PubChem CID 8869884) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
PubChem CID8869884
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccccc2F)cc(Cl)c1OC
InChIInChI=1S/C18H17ClFNO3/c1-23-16-10-12(9-14(19)18(16)24-2)7-8-17(22)21-11-13-5-3-4-6-15(13)20/h3-10H,11H2,1-2H3,(H,21,22)/b8-7+
InChIKeyJLVXPGHZVWDAOS-BQYQJAHWSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.83
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-(3-chloro-5-methoxy-4-propoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 26241433
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
(2-fluorophenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757663
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482996
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-fluorophenyl)prop-2-enamide
CID 9097467
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]prop-2-enamide
CID 55962088
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-[(2-chlorophenyl)methyl]propanamide
CID 24511825
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[2-(3-fluorophenoxy)ethyl]prop-2-enamide
CID 35094492
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90599191
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(3-chloro-2-fluorophenyl)prop-2-enamide
CID 9146394

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide (CID 8869884) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccccc2F)cc(Cl)c1OC.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
The InChIKey is JLVXPGHZVWDAOS-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-23-16-10-12(9-14(19)18(16)24-2)7-8-17(22)21-11-13-5-3-4-6-15(13)20/h3-10H,11H2,1-2H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide has a molecular weight of 349.79 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 8869884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).