4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

C34H30N2O3 — CID 92667025

About 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (PubChem CID 92667025) has the molecular formula C34H30N2O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• PubChem CID: 92667025
• Molecular Formula: C34H30N2O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.23
• IUPAC Name: 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
• SMILES: Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N[C@@H]4CCCc5ccccc54)cc3)Oc3ccccc32)c1
• InChI: InChI=1S/C34H30N2O3/c1-23-8-6-9-25(20-23)22-36-30-14-4-5-15-31(30)39-32(34(36)38)21-24-16-18-27(19-17-24)33(37)35-29-13-7-11-26-10-2-3-12-28(26)29/h2-6,8-10,12,14-21,29H,7,11,13,22H2,1H3,(H,35,37)/b32-21+/t29-/m1/s1
• InChIKey: NVULMMHNHYAZHI-PUFQGMHOSA-N
• XLogP: 6.77
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The IUPAC name of 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide (CID 92667025) is 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide.

What is the SMILES notation for 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The canonical SMILES for 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N[C@@H]4CCCc5ccccc54)cc3)Oc3ccccc32)c1.

What is the InChIKey of 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

The InChIKey is NVULMMHNHYAZHI-PUFQGMHOSA-N. The full InChI is InChI=1S/C34H30N2O3/c1-23-8-6-9-25(20-23)22-36-30-14-4-5-15-31(30)39-32(34(36)38)21-24-16-18-27(19-17-24)33(37)35-29-13-7-11-26-10-2-3-12-28(26)29/h2-6,8-10,12,14-21,29H,7,11,13,22H2,1H3,(H,35,37)/b32-21+/t29-/m1/s1.

What are the key properties of 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide?

4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide has a molecular weight of 514.63 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-[4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazin-2-ylidene]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide is sourced from PubChem (CID 92667025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).