[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate

C33H33ClF3NO5 — CID 7905416

IUPAC[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C33H33ClF3NO5/c1-4-7-21-8-14-24(15-9-21)41-30-28(39)25-16-17-27(42-32(40)22-10-12-23(34)13-11-22)26(20-38(18-5-2)19-6-3)29(25)43-31(30)33(35,36)37/h8-17H,4-7,18-20H2,1-3H3
InChIKeyPEGVZBYEYZOTGP-UHFFFAOYSA-N
MW616.08 g/mol
LogP9.05
Rot. Bonds12

About [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate

[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate (PubChem CID 7905416) has the molecular formula C33H33ClF3NO5 and a molecular weight of 616.08 g/mol. Its IUPAC name is [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
PubChem CID7905416
Molecular FormulaC33H33ClF3NO5
Molecular Weight616.08 g/mol
Exact Mass615.20
IUPAC Name[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C33H33ClF3NO5/c1-4-7-21-8-14-24(15-9-21)41-30-28(39)25-16-17-27(42-32(40)22-10-12-23(34)13-11-22)26(20-38(18-5-2)19-6-3)29(25)43-31(30)33(35,36)37/h8-17H,4-7,18-20H2,1-3H3
InChIKeyPEGVZBYEYZOTGP-UHFFFAOYSA-N
XLogP9.05
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.08
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
[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
[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
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
[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-phenylprop-2-enoate
CID 71967292
[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-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71967273
8-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412

Frequently Asked Questions

What is the IUPAC name of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?
The IUPAC name of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate (CID 7905416) is [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate.
What is the SMILES notation for [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?
The canonical SMILES for [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)cc1.
What is the InChIKey of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?
The InChIKey is PEGVZBYEYZOTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3NO5/c1-4-7-21-8-14-24(15-9-21)41-30-28(39)25-16-17-27(42-32(40)22-10-12-23(34)13-11-22)26(20-38(18-5-2)19-6-3)29(25)43-31(30)33(35,36)37/h8-17H,4-7,18-20H2,1-3H3.
What are the key properties of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate?
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate has a molecular weight of 616.08 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate is sourced from PubChem (CID 7905416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).