[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate

C32H29ClF3NO5 — CID 7905338

IUPAC[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2CN2CCC(C)CC2)cc1
InChIInChI=1S/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3
InChIKeyWPYMVPSELSLBKW-UHFFFAOYSA-N
MW600.03 g/mol
LogP8.33
Rot. Bonds6

About [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate

[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate (PubChem CID 7905338) has the molecular formula C32H29ClF3NO5 and a molecular weight of 600.03 g/mol. Its IUPAC name is [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
PubChem CID7905338
Molecular FormulaC32H29ClF3NO5
Molecular Weight600.03 g/mol
Exact Mass599.17
IUPAC Name[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2CN2CCC(C)CC2)cc1
InChIInChI=1S/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3
InChIKeyWPYMVPSELSLBKW-UHFFFAOYSA-N
XLogP8.33
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.03
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 7905476
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428
[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679
[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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The IUPAC name of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate (CID 7905338) is [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate.
What is the SMILES notation for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The canonical SMILES for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(Cl)c(C)c4)c(C(F)(F)F)oc3c2CN2CCC(C)CC2)cc1.
What is the InChIKey of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
The InChIKey is WPYMVPSELSLBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3NO5/c1-18-4-6-21(7-5-18)31(39)41-26-11-9-23-27(38)29(40-22-8-10-25(33)20(3)16-22)30(32(34,35)36)42-28(23)24(26)17-37-14-12-19(2)13-15-37/h4-11,16,19H,12-15,17H2,1-3H3.
What are the key properties of [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate?
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate has a molecular weight of 600.03 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate is sourced from PubChem (CID 7905338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).