(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C20H16ClFN4O3 — CID 55462497

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN4O3/c1-25-11-10-23-20(25)19(14-4-6-15(22)7-5-14)24-18(27)9-3-13-2-8-16(21)17(12-13)26(28)29/h2-12,19H,1H3,(H,24,27)/b9-3+
InChIKeyHOYZBYHYRSPJGQ-YCRREMRBSA-N
MW414.82 g/mol
LogP4.04
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55462497) has the molecular formula C20H16ClFN4O3 and a molecular weight of 414.82 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55462497
Molecular FormulaC20H16ClFN4O3
Molecular Weight414.82 g/mol
Exact Mass414.09
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C20H16ClFN4O3/c1-25-11-10-23-20(25)19(14-4-6-15(22)7-5-14)24-18(27)9-3-13-2-8-16(21)17(12-13)26(28)29/h2-12,19H,1H3,(H,24,27)/b9-3+
InChIKeyHOYZBYHYRSPJGQ-YCRREMRBSA-N
XLogP4.04
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 9247948
(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
(E)-3-(4-bromophenyl)-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 43016440
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 46642025
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55491500
4-amino-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 26076514
N-[2-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitrobenzamide
CID 25388894
2-(3,4-dichlorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25358319
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
(E)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-quinolin-8-ylprop-2-enamide
CID 18209299
(E)-3-(4-chlorophenyl)-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24625709
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 55462497) is (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is Cn1ccnc1C(NC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is HOYZBYHYRSPJGQ-YCRREMRBSA-N. The full InChI is InChI=1S/C20H16ClFN4O3/c1-25-11-10-23-20(25)19(14-4-6-15(22)7-5-14)24-18(27)9-3-13-2-8-16(21)17(12-13)26(28)29/h2-12,19H,1H3,(H,24,27)/b9-3+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 414.82 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55462497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).