[(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate

C32H34N2O4 — CID 23552302

About [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate

[(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate (PubChem CID 23552302) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate.

Molecular Properties

• Compound Name: [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate
• PubChem CID: 23552302
• Molecular Formula: C32H34N2O4
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.25
• IUPAC Name: [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate
• SMILES: COc1cccc2c1-c1ccc3c(c1C(C/C=C/COC(=O)NCc1ccccc1)O2)C(C)=CC(C)(C)N3
• InChI: InChI=1S/C32H34N2O4/c1-21-19-32(2,3)34-24-17-16-23-29-25(36-4)14-10-15-26(29)38-27(30(23)28(21)24)13-8-9-18-37-31(35)33-20-22-11-6-5-7-12-22/h5-12,14-17,19,27,34H,13,18,20H2,1-4H3,(H,33,35)/b9-8+
• InChIKey: IWBITJFVVUVFGL-CMDGGOBGSA-N
• XLogP: 7.28
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate?

The IUPAC name of [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate (CID 23552302) is [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate.

What is the SMILES notation for [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate?

The canonical SMILES for [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate is COc1cccc2c1-c1ccc3c(c1C(C/C=C/COC(=O)NCc1ccccc1)O2)C(C)=CC(C)(C)N3.

What is the InChIKey of [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate?

The InChIKey is IWBITJFVVUVFGL-CMDGGOBGSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-21-19-32(2,3)34-24-17-16-23-29-25(36-4)14-10-15-26(29)38-27(30(23)28(21)24)13-8-9-18-37-31(35)33-20-22-11-6-5-7-12-22/h5-12,14-17,19,27,34H,13,18,20H2,1-4H3,(H,33,35)/b9-8+.

What are the key properties of [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate?

[(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate has a molecular weight of 510.63 g/mol, XLogP of 7.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-4-(10-methoxy-2,2,4-trimethyl-1,5-dihydrochromeno[3,4-f]quinolin-5-yl)but-2-enyl] N-benzylcarbamate is sourced from PubChem (CID 23552302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).