[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate

C35H36F3NO6 — CID 7905504

IUPAC[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCCCC4)c(OC(=O)c4ccc(OCC)cc4)ccc3c2=O)cc1
InChIInChI=1S/C35H36F3NO6/c1-3-9-23-10-14-26(15-11-23)43-32-30(40)27-18-19-29(44-34(41)24-12-16-25(17-13-24)42-4-2)28(22-39-20-7-5-6-8-21-39)31(27)45-33(32)35(36,37)38/h10-19H,3-9,20-22H2,1-2H3
InChIKeySGNMIMQDQVXYTJ-UHFFFAOYSA-N
MW623.67 g/mol
LogP8.55
Rot. Bonds10

About [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate

[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate (PubChem CID 7905504) has the molecular formula C35H36F3NO6 and a molecular weight of 623.67 g/mol. Its IUPAC name is [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
PubChem CID7905504
Molecular FormulaC35H36F3NO6
Molecular Weight623.67 g/mol
Exact Mass623.25
IUPAC Name[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCCCC4)c(OC(=O)c4ccc(OCC)cc4)ccc3c2=O)cc1
InChIInChI=1S/C35H36F3NO6/c1-3-9-23-10-14-26(15-11-23)43-32-30(40)27-18-19-29(44-34(41)24-12-16-25(17-13-24)42-4-2)28(22-39-20-7-5-6-8-21-39)31(27)45-33(32)35(36,37)38/h10-19H,3-9,20-22H2,1-2H3
InChIKeySGNMIMQDQVXYTJ-UHFFFAOYSA-N
XLogP8.55
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
CID 7905441
[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
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905416
[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)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
CID 7905338
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308

Frequently Asked Questions

What is the IUPAC name of [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The IUPAC name of [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate (CID 7905504) is [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate.
What is the SMILES notation for [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The canonical SMILES for [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN4CCCCCC4)c(OC(=O)c4ccc(OCC)cc4)ccc3c2=O)cc1.
What is the InChIKey of [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
The InChIKey is SGNMIMQDQVXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3NO6/c1-3-9-23-10-14-26(15-11-23)43-32-30(40)27-18-19-29(44-34(41)24-12-16-25(17-13-24)42-4-2)28(22-39-20-7-5-6-8-21-39)31(27)45-33(32)35(36,37)38/h10-19H,3-9,20-22H2,1-2H3.
What are the key properties of [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate?
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate has a molecular weight of 623.67 g/mol, XLogP of 8.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate is sourced from PubChem (CID 7905504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).