2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

C18H14FN3O5 — CID 3134826

IUPAC2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC
InChIInChI=1S/C18H14FN3O5/c1-26-16-6-3-11(8-17(16)27-2)7-12(10-20)18(23)21-15-9-13(22(24)25)4-5-14(15)19/h3-9H,1-2H3,(H,21,23)
InChIKeyJXJGSQYUMMIDML-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.30
Rot. Bonds6

About 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (PubChem CID 3134826) has the molecular formula C18H14FN3O5 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
PubChem CID3134826
Molecular FormulaC18H14FN3O5
Molecular Weight371.32 g/mol
Exact Mass371.09
IUPAC Name2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C=C(C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC
InChIInChI=1S/C18H14FN3O5/c1-26-16-6-3-11(8-17(16)27-2)7-12(10-20)18(23)21-15-9-13(22(24)25)4-5-14(15)19/h3-9H,1-2H3,(H,21,23)
InChIKeyJXJGSQYUMMIDML-UHFFFAOYSA-N
XLogP3.30
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 19174150
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128283
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
[4-[(E)-3-(2-chloro-5-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] benzoate
CID 17255180
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 6275748

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (CID 3134826) is 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is COc1ccc(C=C(C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1OC.
What is the InChIKey of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The InChIKey is JXJGSQYUMMIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O5/c1-26-16-6-3-11(8-17(16)27-2)7-12(10-20)18(23)21-15-9-13(22(24)25)4-5-14(15)19/h3-9H,1-2H3,(H,21,23).
What are the key properties of 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide has a molecular weight of 371.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3134826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).