(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C24H21BrFNO3 — CID 53267331

IUPAC(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccccc1C
InChIInChI=1S/C24H21BrFNO3/c1-16-5-3-4-6-18(16)15-30-22-11-7-17(13-23(22)29-2)8-12-24(28)27-21-10-9-19(25)14-20(21)26/h3-14H,15H2,1-2H3,(H,27,28)/b12-8+
InChIKeyBCMIJLPKRSOITP-XYOKQWHBSA-N
MW470.34 g/mol
LogP6.14
Rot. Bonds7

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

(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 53267331) has the molecular formula C24H21BrFNO3 and a molecular weight of 470.34 g/mol. Its IUPAC name is (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID53267331
Molecular FormulaC24H21BrFNO3
Molecular Weight470.34 g/mol
Exact Mass469.07
IUPAC Name(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccccc1C
InChIInChI=1S/C24H21BrFNO3/c1-16-5-3-4-6-18(16)15-30-22-11-7-17(13-23(22)29-2)8-12-24(28)27-21-10-9-19(25)14-20(21)26/h3-14H,15H2,1-2H3,(H,27,28)/b12-8+
InChIKeyBCMIJLPKRSOITP-XYOKQWHBSA-N
XLogP6.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 56.14
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)-N-(4-bromo-2-fluorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 53267301
N-(4-chloro-2,5-dimethoxyphenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3610452
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 19176949
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4586073
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-pentylprop-2-enamide
CID 19176956
(E)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19176990
(E)-N-(4-bromo-2-methylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9410498
N-(2-fluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 5127825
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613
(E)-N-(furan-2-ylmethyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19176977

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 53267331) is (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(Br)cc2F)ccc1OCc1ccccc1C.
What is the InChIKey of (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is BCMIJLPKRSOITP-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H21BrFNO3/c1-16-5-3-4-6-18(16)15-30-22-11-7-17(13-23(22)29-2)8-12-24(28)27-21-10-9-19(25)14-20(21)26/h3-14H,15H2,1-2H3,(H,27,28)/b12-8+.
What are the key properties of (E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-N-(4-bromo-2-fluorophenyl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 470.34 g/mol, XLogP of 6.14, 7 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-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 53267331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).