(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C21H23BrFNO3 — CID 53267301

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C21H23BrFNO3/c1-3-4-5-12-27-19-10-6-15(13-20(19)26-2)7-11-21(25)24-18-9-8-16(22)14-17(18)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b11-7+
InChIKeyQXLJYTITLZTHBL-YRNVUSSQSA-N
MW436.32 g/mol
LogP5.82
Rot. Bonds9

About (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 53267301) has the molecular formula C21H23BrFNO3 and a molecular weight of 436.32 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID53267301
Molecular FormulaC21H23BrFNO3
Molecular Weight436.32 g/mol
Exact Mass435.08
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1OC
InChIInChI=1S/C21H23BrFNO3/c1-3-4-5-12-27-19-10-6-15(13-20(19)26-2)7-11-21(25)24-18-9-8-16(22)14-17(18)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b11-7+
InChIKeyQXLJYTITLZTHBL-YRNVUSSQSA-N
XLogP5.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 53267331
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
N-(2-ethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433188
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-N-(4-bromo-2-fluorophenyl)-3-(2-butoxyphenyl)prop-2-enamide
CID 53267575
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495445

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 53267301) is (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1OC.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is QXLJYTITLZTHBL-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H23BrFNO3/c1-3-4-5-12-27-19-10-6-15(13-20(19)26-2)7-11-21(25)24-18-9-8-16(22)14-17(18)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,24,25)/b11-7+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 436.32 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 53267301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).