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

C34H36F3NO6 — CID 7905376

IUPAC[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1
InChIInChI=1S/C34H36F3NO6/c1-5-8-22-9-13-25(14-10-22)42-31-29(39)26-17-18-28(43-33(40)23-11-15-24(41-4)16-12-23)27(21-38(19-6-2)20-7-3)30(26)44-32(31)34(35,36)37/h9-18H,5-8,19-21H2,1-4H3
InChIKeyFPGFOBGMFYGICZ-UHFFFAOYSA-N
MW611.66 g/mol
LogP8.41
Rot. Bonds13

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

[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate (PubChem CID 7905376) has the molecular formula C34H36F3NO6 and a molecular weight of 611.66 g/mol. Its IUPAC name is [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
PubChem CID7905376
Molecular FormulaC34H36F3NO6
Molecular Weight611.66 g/mol
Exact Mass611.25
IUPAC Name[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1
InChIInChI=1S/C34H36F3NO6/c1-5-8-22-9-13-25(14-10-22)42-31-29(39)26-17-18-28(43-33(40)23-11-15-24(41-4)16-12-23)27(21-38(19-6-2)20-7-3)30(26)44-32(31)34(35,36)37/h9-18H,5-8,19-21H2,1-4H3
InChIKeyFPGFOBGMFYGICZ-UHFFFAOYSA-N
XLogP8.41
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.66
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
[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
[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-[[bis(2-methylpropyl)amino]methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3-phenylprop-2-enoate
CID 71967292
[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-(diethylaminomethyl)-3-(4-ethylphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322444
[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412
[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 7905476

Frequently Asked Questions

What is the IUPAC name of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?
The IUPAC name of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate (CID 7905376) is [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate.
What is the SMILES notation for [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?
The canonical SMILES for [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate is CCCc1ccc(Oc2c(C(F)(F)F)oc3c(CN(CCC)CCC)c(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1.
What is the InChIKey of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?
The InChIKey is FPGFOBGMFYGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3NO6/c1-5-8-22-9-13-25(14-10-22)42-31-29(39)26-17-18-28(43-33(40)23-11-15-24(41-4)16-12-23)27(21-38(19-6-2)20-7-3)30(26)44-32(31)34(35,36)37/h9-18H,5-8,19-21H2,1-4H3.
What are the key properties of [8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate?
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate has a molecular weight of 611.66 g/mol, XLogP of 8.41, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-methoxybenzoate is sourced from PubChem (CID 7905376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).