N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide

C16H13BrFNO2 — CID 76890361

IUPACN-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO2/c1-21-15-8-5-12(17)10-14(15)19-16(20)9-4-11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20)
InChIKeyHJNILYZSFXUZDJ-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.25
Rot. Bonds4

About N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide

N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 76890361) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID76890361
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC NameN-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
SMILESCOc1ccc(Br)cc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C16H13BrFNO2/c1-21-15-8-5-12(17)10-14(15)19-16(20)9-4-11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20)
InChIKeyHJNILYZSFXUZDJ-UHFFFAOYSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 76890359
(E)-3-(4-aminophenyl)-N-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 115343777
(E)-N-(5-acetyl-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 94763117
3-(4-fluorophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 4047659
(E)-3-(4-fluorophenyl)-N-[4-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6108914
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
(E)-N-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 875420
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
(E)-3-(3-bromo-4-methoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 1183429
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
(E)-N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 39185996
N-(5-bromo-2-methoxyphenyl)-2-oxoacetamide
CID 12532225

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide (CID 76890361) is N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide is COc1ccc(Br)cc1NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is HJNILYZSFXUZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c1-21-15-8-5-12(17)10-14(15)19-16(20)9-4-11-2-6-13(18)7-3-11/h2-10H,1H3,(H,19,20).
What are the key properties of N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide?
N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 350.19 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 76890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).