[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

C35H25ClN2O4 — CID 19126665

About [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19126665) has the molecular formula C35H25ClN2O4 and a molecular weight of 573.05 g/mol. Its IUPAC name is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• PubChem CID: 19126665
• Molecular Formula: C35H25ClN2O4
• Molecular Weight: 573.05 g/mol
• Exact Mass: 572.15
• IUPAC Name: [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)Cc3cccc4ccccc34)ccc2C1c1cccc(OCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C35H25ClN2O4/c36-26-13-11-22(12-14-26)21-40-27-9-4-8-25(17-27)34-30-16-15-28(19-32(30)42-35(38)31(34)20-37)41-33(39)18-24-7-3-6-23-5-1-2-10-29(23)24/h1-17,19,34H,18,21,38H2
• InChIKey: HHKHCIXRVCHXQE-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.05
LogP ≤ 5	7.44
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-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?

The IUPAC name of [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19126665) is [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

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

The canonical SMILES for [2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is N#CC1=C(N)Oc2cc(OC(=O)Cc3cccc4ccccc34)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-naphthalen-1-ylacetate?

The InChIKey is HHKHCIXRVCHXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClN2O4/c36-26-13-11-22(12-14-26)21-40-27-9-4-8-25(17-27)34-30-16-15-28(19-32(30)42-35(38)31(34)20-37)41-33(39)18-24-7-3-6-23-5-1-2-10-29(23)24/h1-17,19,34H,18,21,38H2.

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

[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 573.05 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-naphthalen-1-ylacetate is sourced from PubChem (CID 19126665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).