[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C32H23ClN2O6 — CID 19129714

About [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19129714) has the molecular formula C32H23ClN2O6 and a molecular weight of 567.00 g/mol. Its IUPAC name is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• PubChem CID: 19129714
• Molecular Formula: C32H23ClN2O6
• Molecular Weight: 567.00 g/mol
• Exact Mass: 566.12
• IUPAC Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)C3COc4ccccc4O3)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C32H23ClN2O6/c33-21-10-8-19(9-11-21)17-37-22-5-3-4-20(14-22)30-24-13-12-23(15-28(24)41-31(35)25(30)16-34)39-32(36)29-18-38-26-6-1-2-7-27(26)40-29/h1-15,29-30H,17-18,35H2
• InChIKey: ICBFHMXPZSBHEN-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.00
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19129714) is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

What is the SMILES notation for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The canonical SMILES for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is N#CC1=C(N)Oc2cc(OC(=O)C3COc4ccccc4O3)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1.

What is the InChIKey of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

The InChIKey is ICBFHMXPZSBHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O6/c33-21-10-8-19(9-11-21)17-37-22-5-3-4-20(14-22)30-24-13-12-23(15-28(24)41-31(35)25(30)16-34)39-32(36)29-18-38-26-6-1-2-7-27(26)40-29/h1-15,29-30H,17-18,35H2.

What are the key properties of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 567.00 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19129714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).