(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C23H25BrN2O3 — CID 17280384

IUPAC(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C23H25BrN2O3/c1-4-5-6-11-29-21-10-8-19(24)14-17(21)13-18(15-25)23(27)26-20-12-16(2)7-9-22(20)28-3/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-13+
InChIKeyLENRZMHFEVYRND-QGOAFFKASA-N
MW457.37 g/mol
LogP5.88
Rot. Bonds9

About (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 17280384) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID17280384
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC Name(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1cc(C)ccc1OC
InChIInChI=1S/C23H25BrN2O3/c1-4-5-6-11-29-21-10-8-19(24)14-17(21)13-18(15-25)23(27)26-20-12-16(2)7-9-22(20)28-3/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-13+
InChIKeyLENRZMHFEVYRND-QGOAFFKASA-N
XLogP5.88
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 3134860
3-(5-bromo-2-octoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3892722
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(Z)-3-(5-bromo-2-methoxyphenyl)-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 124660759
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281
(Z)-3-[(4-bromophenyl)methylamino]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858420
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(E)-N-(4-bromo-2-methylphenyl)-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19229123
(E)-N-(3-bromophenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172479

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 17280384) is (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is CCCCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)Nc1cc(C)ccc1OC.
What is the InChIKey of (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is LENRZMHFEVYRND-QGOAFFKASA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-4-5-6-11-29-21-10-8-19(24)14-17(21)13-18(15-25)23(27)26-20-12-16(2)7-9-22(20)28-3/h7-10,12-14H,4-6,11H2,1-3H3,(H,26,27)/b18-13+.
What are the key properties of (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 457.37 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 17280384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).