N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide

C30H31Cl2N3O5 — CID 5175013

About N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 5175013) has the molecular formula C30H31Cl2N3O5 and a molecular weight of 584.50 g/mol. Its IUPAC name is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
• PubChem CID: 5175013
• Molecular Formula: C30H31Cl2N3O5
• Molecular Weight: 584.50 g/mol
• Exact Mass: 583.16
• IUPAC Name: N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
• SMILES: C=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H31Cl2N3O5/c1-4-8-21-15-20(16-27(39-5-2)30(21)40-19-22-11-12-23(31)17-24(22)32)18-33-35-29(37)14-13-28(36)34-25-9-6-7-10-26(25)38-3/h4,6-7,9-12,15-18H,1,5,8,13-14,19H2,2-3H3,(H,34,36)(H,35,37)
• InChIKey: XCZOTJNGFXCICD-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?

The IUPAC name of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 5175013) is N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide.

What is the SMILES notation for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?

The canonical SMILES for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide is C=CCc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2OC)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?

The InChIKey is XCZOTJNGFXCICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O5/c1-4-8-21-15-20(16-27(39-5-2)30(21)40-19-22-11-12-23(31)17-24(22)32)18-33-35-29(37)14-13-28(36)34-25-9-6-7-10-26(25)38-3/h4,6-7,9-12,15-18H,1,5,8,13-14,19H2,2-3H3,(H,34,36)(H,35,37).

What are the key properties of N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide?

N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 584.50 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 5175013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).