(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide

C23H18BrF2NO3 — CID 53267420

IUPAC(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H18BrF2NO3/c1-29-21-13-15(6-11-22(28)27-18-9-7-17(25)8-10-18)12-19(24)23(21)30-14-16-4-2-3-5-20(16)26/h2-13H,14H2,1H3,(H,27,28)/b11-6+
InChIKeyIQISXTVLYFNJNC-IZZDOVSWSA-N
MW474.30 g/mol
LogP5.97
Rot. Bonds7

About (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 53267420) has the molecular formula C23H18BrF2NO3 and a molecular weight of 474.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
PubChem CID53267420
Molecular FormulaC23H18BrF2NO3
Molecular Weight474.30 g/mol
Exact Mass473.04
IUPAC Name(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C23H18BrF2NO3/c1-29-21-13-15(6-11-22(28)27-18-9-7-17(25)8-10-18)12-19(24)23(21)30-14-16-4-2-3-5-20(16)26/h2-13H,14H2,1H3,(H,27,28)/b11-6+
InChIKeyIQISXTVLYFNJNC-IZZDOVSWSA-N
XLogP5.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 55.97
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-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 53267343
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 3521503
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-[4-(dimethylamino)phenyl]prop-2-enamide
CID 4219333
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(6-tert-butyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 53269196
(E)-2-acetamido-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6209641
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
N-(1,3-benzodioxol-5-yl)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 3368455
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide (CID 53267420) is (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(F)cc2)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IQISXTVLYFNJNC-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H18BrF2NO3/c1-29-21-13-15(6-11-22(28)27-18-9-7-17(25)8-10-18)12-19(24)23(21)30-14-16-4-2-3-5-20(16)26/h2-13H,14H2,1H3,(H,27,28)/b11-6+.
What are the key properties of (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 474.30 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 53267420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).