(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C20H19BrN2O4 — CID 6253996

IUPAC(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-3-8-27-19-11-17(21)13(10-18(19)26-2)9-14(12-22)20(25)23-15-4-6-16(24)7-5-15/h4-7,9-11,24H,3,8H2,1-2H3,(H,23,25)/b14-9+
InChIKeyMYGYEXCSFHWXGP-NTEUORMPSA-N
MW431.29 g/mol
LogP4.50
Rot. Bonds7

About (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 6253996) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID6253996
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-3-8-27-19-11-17(21)13(10-18(19)26-2)9-14(12-22)20(25)23-15-4-6-16(24)7-5-15/h4-7,9-11,24H,3,8H2,1-2H3,(H,23,25)/b14-9+
InChIKeyMYGYEXCSFHWXGP-NTEUORMPSA-N
XLogP4.50
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7967232
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070910
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3767752
3-(2-bromo-5-ethoxy-4-propoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3681525

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 6253996) is (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is MYGYEXCSFHWXGP-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-3-8-27-19-11-17(21)13(10-18(19)26-2)9-14(12-22)20(25)23-15-4-6-16(24)7-5-15/h4-7,9-11,24H,3,8H2,1-2H3,(H,23,25)/b14-9+.
What are the key properties of (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 431.29 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 6253996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).