(Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C22H18Br2Cl2N2O4 — CID 126007002

About (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126007002) has the molecular formula C22H18Br2Cl2N2O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• PubChem CID: 126007002
• Molecular Formula: C22H18Br2Cl2N2O4
• Molecular Weight: 605.11 g/mol
• Exact Mass: 601.90
• IUPAC Name: (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
• SMILES: COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Br2Cl2N2O4/c1-30-18-10-14(9-15(11-27)22(29)28-4-6-31-7-5-28)19(23)20(24)21(18)32-12-13-2-3-16(25)17(26)8-13/h2-3,8-10H,4-7,12H2,1H3/b15-9-
• InChIKey: YTGYLLBEOUJQFL-DHDCSXOGSA-N
• XLogP: 5.87
• TPSA: 71.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126007002) is (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

The InChIKey is YTGYLLBEOUJQFL-DHDCSXOGSA-N. The full InChI is InChI=1S/C22H18Br2Cl2N2O4/c1-30-18-10-14(9-15(11-27)22(29)28-4-6-31-7-5-28)19(23)20(24)21(18)32-12-13-2-3-16(25)17(26)8-13/h2-3,8-10H,4-7,12H2,1H3/b15-9-.

What are the key properties of (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?

(Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 605.11 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126007002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).