[3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium

C34H34ClF3NO5+ — CID 7905493

About [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium

[3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium (PubChem CID 7905493) has the molecular formula C34H34ClF3NO5+ and a molecular weight of 629.10 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium.

Molecular Properties

• Compound Name: [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium
• PubChem CID: 7905493
• Molecular Formula: C34H34ClF3NO5+
• Molecular Weight: 629.10 g/mol
• Exact Mass: 628.21
• IUPAC Name: [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium
• SMILES: CC(C)C[NH+](Cc1c(OC(=O)/C=C/c2ccccc2)ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc12)CC(C)C
• InChI: InChI=1S/C34H33ClF3NO5/c1-21(2)18-39(19-22(3)4)20-27-28(43-29(40)17-10-23-8-6-5-7-9-23)16-15-26-30(41)32(33(34(36,37)38)44-31(26)27)42-25-13-11-24(35)12-14-25/h5-17,21-22H,18-20H2,1-4H3/p+1/b17-10+
• InChIKey: PYDPJJRXZSMNRH-LICLKQGHSA-O
• XLogP: 7.57
• TPSA: 70.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.10
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium?

The IUPAC name of [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium (CID 7905493) is [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium.

What is the SMILES notation for [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium?

The canonical SMILES for [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium is CC(C)C[NH+](Cc1c(OC(=O)/C=C/c2ccccc2)ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc12)CC(C)C.

What is the InChIKey of [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium?

The InChIKey is PYDPJJRXZSMNRH-LICLKQGHSA-O. The full InChI is InChI=1S/C34H33ClF3NO5/c1-21(2)18-39(19-22(3)4)20-27-28(43-29(40)17-10-23-8-6-5-7-9-23)16-15-26-30(41)32(33(34(36,37)38)44-31(26)27)42-25-13-11-24(35)12-14-25/h5-17,21-22H,18-20H2,1-4H3/p+1/b17-10+.

What are the key properties of [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium?

[3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium has a molecular weight of 629.10 g/mol, XLogP of 7.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenoxy)-4-oxo-7-[(E)-3-phenylprop-2-enoyl]oxy-2-(trifluoromethyl)chromen-8-yl]methyl-bis(2-methylpropyl)azanium is sourced from PubChem (CID 7905493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).