[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

C31H18Cl6N2O5 — CID 19126607

About [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19126607) has the molecular formula C31H18Cl6N2O5 and a molecular weight of 711.21 g/mol. Its IUPAC name is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19126607
• Molecular Formula: C31H18Cl6N2O5
• Molecular Weight: 711.21 g/mol
• Exact Mass: 707.93
• IUPAC Name: [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2C1c1cccc(OCc2ccccc2Cl)c1
• InChI: InChI=1S/C31H18Cl6N2O5/c32-21-7-2-1-4-16(21)13-41-17-6-3-5-15(10-17)24-19-9-8-18(11-22(19)44-31(39)20(24)12-38)43-23(40)14-42-30-28(36)26(34)25(33)27(35)29(30)37/h1-11,24H,13-14,39H2
• InChIKey: DTIPIGTYFDKJQC-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.21
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The IUPAC name of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19126607) is [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

What is the SMILES notation for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The canonical SMILES for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2C1c1cccc(OCc2ccccc2Cl)c1.

What is the InChIKey of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The InChIKey is DTIPIGTYFDKJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl6N2O5/c32-21-7-2-1-4-16(21)13-41-17-6-3-5-15(10-17)24-19-9-8-18(11-22(19)44-31(39)20(24)12-38)43-23(40)14-42-30-28(36)26(34)25(33)27(35)29(30)37/h1-11,24H,13-14,39H2.

What are the key properties of [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 711.21 g/mol, XLogP of 9.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19126607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).