[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

C30H18Cl3N3O6 — CID 19126376

About [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (PubChem CID 19126376) has the molecular formula C30H18Cl3N3O6 and a molecular weight of 622.85 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• PubChem CID: 19126376
• Molecular Formula: C30H18Cl3N3O6
• Molecular Weight: 622.85 g/mol
• Exact Mass: 621.03
• IUPAC Name: [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C30H18Cl3N3O6/c31-18-4-1-17(26(33)11-18)15-40-20-6-2-16(3-7-20)28-22-9-8-21(13-27(22)42-29(35)24(28)14-34)41-30(37)23-12-19(36(38)39)5-10-25(23)32/h1-13,28H,15,35H2
• InChIKey: XAGNEXJDZCUTGU-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.85
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (CID 19126376) is [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2C1c1ccc(OCc2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The InChIKey is XAGNEXJDZCUTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl3N3O6/c31-18-4-1-17(26(33)11-18)15-40-20-6-2-16(3-7-20)28-22-9-8-21(13-27(22)42-29(35)24(28)14-34)41-30(37)23-12-19(36(38)39)5-10-25(23)32/h1-13,28H,15,35H2.

What are the key properties of [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 622.85 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 19126376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).