[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate

C31H28ClF3NO6+ — CID 7905527

IUPAC[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C31H27ClF3NO6/c1-2-39-21-10-6-19(7-11-21)30(38)41-25-15-14-23-26(37)28(40-22-12-8-20(32)9-13-22)29(31(33,34)35)42-27(23)24(25)18-36-16-4-3-5-17-36/h6-15H,2-5,16-18H2,1H3/p+1
InChIKeyYNNIWBCQHOWUFK-UHFFFAOYSA-O
MW603.01 g/mol
LogP6.44
Rot. Bonds8

About [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate

[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate (PubChem CID 7905527) has the molecular formula C31H28ClF3NO6+ and a molecular weight of 603.01 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
PubChem CID7905527
Molecular FormulaC31H28ClF3NO6+
Molecular Weight603.01 g/mol
Exact Mass602.16
IUPAC Name[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1
InChIInChI=1S/C31H27ClF3NO6/c1-2-39-21-10-6-19(7-11-21)30(38)41-25-15-14-23-26(37)28(40-22-12-8-20(32)9-13-22)29(31(33,34)35)42-27(23)24(25)18-36-16-4-3-5-17-36/h6-15H,2-5,16-18H2,1H3/p+1
InChIKeyYNNIWBCQHOWUFK-UHFFFAOYSA-O
XLogP6.44
TPSA79.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.01
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
CID 7905441
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905416
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428
[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
CID 7905375
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
CID 7905338
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 7905476
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The IUPAC name of [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate (CID 7905527) is [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate.
What is the SMILES notation for [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The canonical SMILES for [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C(F)(F)F)oc3c2C[NH+]2CCCCC2)cc1.
What is the InChIKey of [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The InChIKey is YNNIWBCQHOWUFK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H27ClF3NO6/c1-2-39-21-10-6-19(7-11-21)30(38)41-25-15-14-23-26(37)28(40-22-12-8-20(32)9-13-22)29(31(33,34)35)42-27(23)24(25)18-36-16-4-3-5-17-36/h6-15H,2-5,16-18H2,1H3/p+1.
What are the key properties of [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate has a molecular weight of 603.01 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate is sourced from PubChem (CID 7905527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).