[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

C34H28Cl2N2O5 — CID 19129503

About [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (PubChem CID 19129503) has the molecular formula C34H28Cl2N2O5 and a molecular weight of 615.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• PubChem CID: 19129503
• Molecular Formula: C34H28Cl2N2O5
• Molecular Weight: 615.51 g/mol
• Exact Mass: 614.14
• IUPAC Name: [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate
• SMILES: CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)cc2)cc1Cl
• InChI: InChI=1S/C34H28Cl2N2O5/c1-3-14-40-32-28(35)15-23(16-29(32)36)34(39)42-25-12-13-26-30(17-25)43-33(38)27(18-37)31(26)22-8-10-24(11-9-22)41-19-21-6-4-20(2)5-7-21/h4-13,15-17,31H,3,14,19,38H2,1-2H3
• InChIKey: RLXWTIWYZHPZAU-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.51
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate (CID 19129503) is [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCc3ccc(C)cc3)cc2)cc1Cl.

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

The InChIKey is RLXWTIWYZHPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2N2O5/c1-3-14-40-32-28(35)15-23(16-29(32)36)34(39)42-25-12-13-26-30(17-25)43-33(38)27(18-37)31(26)22-8-10-24(11-9-22)41-19-21-6-4-20(2)5-7-21/h4-13,15-17,31H,3,14,19,38H2,1-2H3.

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

[2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate has a molecular weight of 615.51 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-[4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5-dichloro-4-propoxybenzoate is sourced from PubChem (CID 19129503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).