(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C18H15BrN2O3 — CID 6259214

IUPAC(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\c2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H15BrN2O3/c1-24-16-5-2-12(3-6-16)11-21-18(23)14(10-20)8-13-9-15(19)4-7-17(13)22/h2-9,22H,11H2,1H3,(H,21,23)/b14-8-
InChIKeyZCKGATLYRMVSRD-ZSOIEALJSA-N
MW387.23 g/mol
LogP3.39
Rot. Bonds5

About (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 6259214) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID6259214
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\c2cc(Br)ccc2O)cc1
InChIInChI=1S/C18H15BrN2O3/c1-24-16-5-2-12(3-6-16)11-21-18(23)14(10-20)8-13-9-15(19)4-7-17(13)22/h2-9,22H,11H2,1H3,(H,21,23)/b14-8-
InChIKeyZCKGATLYRMVSRD-ZSOIEALJSA-N
XLogP3.39
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(E)-3-(5-bromo-2-hydroxyphenyl)-N-[(3-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 46371034
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 1349361
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 5022035
(E)-2-cyano-3-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6296307
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840690
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 6259214) is (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\c2cc(Br)ccc2O)cc1.
What is the InChIKey of (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is ZCKGATLYRMVSRD-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c1-24-16-5-2-12(3-6-16)11-21-18(23)14(10-20)8-13-9-15(19)4-7-17(13)22/h2-9,22H,11H2,1H3,(H,21,23)/b14-8-.
What are the key properties of (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 387.23 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).