[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate

C37H27ClN2O4 — CID 19126132

About [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate

[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate (PubChem CID 19126132) has the molecular formula C37H27ClN2O4 and a molecular weight of 599.09 g/mol. Its IUPAC name is [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate.

Molecular Properties

• Compound Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
• PubChem CID: 19126132
• Molecular Formula: C37H27ClN2O4
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.17
• IUPAC Name: [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)C(c3ccccc3)c3ccccc3)ccc2C1c1ccc(OCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C37H27ClN2O4/c38-28-15-11-24(12-16-28)23-42-29-17-13-27(14-18-29)35-31-20-19-30(21-33(31)44-36(40)32(35)22-39)43-37(41)34(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-21,34-35H,23,40H2
• InChIKey: GQUONUZTXAZGBQ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate (CID 19126132) is [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate.

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

The canonical SMILES for [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate is N#CC1=C(N)Oc2cc(OC(=O)C(c3ccccc3)c3ccccc3)ccc2C1c1ccc(OCc2ccc(Cl)cc2)cc1.

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

The InChIKey is GQUONUZTXAZGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27ClN2O4/c38-28-15-11-24(12-16-28)23-42-29-17-13-27(14-18-29)35-31-20-19-30(21-33(31)44-36(40)32(35)22-39)43-37(41)34(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-21,34-35H,23,40H2.

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

[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate has a molecular weight of 599.09 g/mol, XLogP of 7.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,2-diphenylacetate is sourced from PubChem (CID 19126132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).