(2E)-3-[5-bromo-2-(pentyloxy)phenyl]-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
SMILESCCCCCOC1=C(C=C(C=C1)Br)/C=C(\C#N)/C(=O)NC2=C(C=CC(=C2)C)OC
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
MW457.40 g/mol
LogP6.50
Rot. Bonds9

About (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 17280384) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.40 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(2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID17280384
Molecular FormulaC23H25BrN2O3
Molecular Weight457.40 g/mol
Exact Mass456.10
IUPAC Name(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCCCCCOC1=C(C=C(C=C1)Br)/C=C(\C#N)/C(=O)NC2=C(C=CC(=C2)C)OC
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
XLogP6.50
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity600

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.50
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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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-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 (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is CCCCCOC1=C(C=C(C=C1)Br)/C=C(\C#N)/C(=O)NC2=C(C=CC(=C2)C)OC.
What is the InChIKey of (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-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 (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(2E)-3-[5-bromo-2-(pentyloxy)phenyl]-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 457.40 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[5-bromo-2-(pentyloxy)phenyl]-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).