N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C30H26Cl2N2O4 — CID 3365673

About N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 3365673) has the molecular formula C30H26Cl2N2O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
• PubChem CID: 3365673
• Molecular Formula: C30H26Cl2N2O4
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
• SMILES: C=CCc1cc(C=NNC(=O)c2cc3ccccc3cc2O)cc(OCC)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H26Cl2N2O4/c1-3-7-22-12-19(13-28(37-4-2)29(22)38-18-23-10-11-24(31)16-26(23)32)17-33-34-30(36)25-14-20-8-5-6-9-21(20)15-27(25)35/h3,5-6,8-17,35H,1,4,7,18H2,2H3,(H,34,36)
• InChIKey: OKEDIQAHRRXLCK-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'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]-3-hydroxynaphthalene-2-carboxamide?

The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 3365673) is N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

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

The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is C=CCc1cc(C=NNC(=O)c2cc3ccccc3cc2O)cc(OCC)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is OKEDIQAHRRXLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4/c1-3-7-22-12-19(13-28(37-4-2)29(22)38-18-23-10-11-24(31)16-26(23)32)17-33-34-30(36)25-14-20-8-5-6-9-21(20)15-27(25)35/h3,5-6,8-17,35H,1,4,7,18H2,2H3,(H,34,36).

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

N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 549.45 g/mol, XLogP of 7.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3365673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).