4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide

C29H27ClN2O5 — CID 11642114

About 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide

4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide (PubChem CID 11642114) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide
• PubChem CID: 11642114
• Molecular Formula: C29H27ClN2O5
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.16
• IUPAC Name: 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide
• SMILES: COc1ccc(NC/C(=C\c2ccc(C(=O)NO)cc2)COc2ccc(Cl)c3ccccc23)cc1OC
• InChI: InChI=1S/C29H27ClN2O5/c1-35-27-13-11-22(16-28(27)36-2)31-17-20(15-19-7-9-21(10-8-19)29(33)32-34)18-37-26-14-12-25(30)23-5-3-4-6-24(23)26/h3-16,31,34H,17-18H2,1-2H3,(H,32,33)/b20-15+
• InChIKey: VRWZTJVOOWTSRD-HMMYKYKNSA-N
• XLogP: 6.20
• TPSA: 89.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide?

The IUPAC name of 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide (CID 11642114) is 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide is COc1ccc(NC/C(=C\c2ccc(C(=O)NO)cc2)COc2ccc(Cl)c3ccccc23)cc1OC.

What is the InChIKey of 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide?

The InChIKey is VRWZTJVOOWTSRD-HMMYKYKNSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-35-27-13-11-22(16-28(27)36-2)31-17-20(15-19-7-9-21(10-8-19)29(33)32-34)18-37-26-14-12-25(30)23-5-3-4-6-24(23)26/h3-16,31,34H,17-18H2,1-2H3,(H,32,33)/b20-15+.

What are the key properties of 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide?

4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide has a molecular weight of 519.00 g/mol, XLogP of 6.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-(3,4-dimethoxyanilino)prop-1-enyl]-N-hydroxybenzamide is sourced from PubChem (CID 11642114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).