[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate

C36H39F3NO5+ — CID 7905441

IUPAC[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4)c(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2=O)cc1
InChIInChI=1S/C36H38F3NO5/c1-5-9-23-10-16-26(17-11-23)43-32-30(41)27-18-19-29(44-34(42)24-12-14-25(15-13-24)35(2,3)4)28(22-40-20-7-6-8-21-40)31(27)45-33(32)36(37,38)39/h10-19H,5-9,20-22H2,1-4H3/p+1
InChIKeyZXVLYMDPBUNHCQ-UHFFFAOYSA-O
MW622.70 g/mol
LogP7.64
Rot. Bonds8

About [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate

[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate (PubChem CID 7905441) has the molecular formula C36H39F3NO5+ and a molecular weight of 622.70 g/mol. Its IUPAC name is [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
PubChem CID7905441
Molecular FormulaC36H39F3NO5+
Molecular Weight622.70 g/mol
Exact Mass622.28
IUPAC Name[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4)c(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2=O)cc1
InChIInChI=1S/C36H38F3NO5/c1-5-9-23-10-16-26(17-11-23)43-32-30(41)27-18-19-29(44-34(42)24-12-14-25(15-13-24)35(2,3)4)28(22-40-20-7-6-8-21-40)31(27)45-33(32)36(37,38)39/h10-19H,5-9,20-22H2,1-4H3/p+1
InChIKeyZXVLYMDPBUNHCQ-UHFFFAOYSA-O
XLogP7.64
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
[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-methoxybenzoate
CID 7905376
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905416
[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
CID 7905375
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(4-tert-butylphenyl)prop-2-enoate
CID 71967263
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
[8-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
CID 71967292
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428

Frequently Asked Questions

What is the IUPAC name of [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate?
The IUPAC name of [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate (CID 7905441) is [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate?
The canonical SMILES for [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C[NH+]4CCCCC4)c(OC(=O)c4ccc(C(C)(C)C)cc4)ccc3c2=O)cc1.
What is the InChIKey of [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate?
The InChIKey is ZXVLYMDPBUNHCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38F3NO5/c1-5-9-23-10-16-26(17-11-23)43-32-30(41)27-18-19-29(44-34(42)24-12-14-25(15-13-24)35(2,3)4)28(22-40-20-7-6-8-21-40)31(27)45-33(32)36(37,38)39/h10-19H,5-9,20-22H2,1-4H3/p+1.
What are the key properties of [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate?
[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate has a molecular weight of 622.70 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 7905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).