[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate

C29H31F3O5 — CID 170017671

IUPAC[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)oc2c1)CC(F)(F)F
InChIInChI=1S/C29H31F3O5/c1-4-6-7-8-20-9-12-24(19(3)13-20)25-14-22-10-11-23(15-26(22)37-28(25)34)35-17-21(16-29(30,31)32)18-36-27(33)5-2/h5,9-15,21H,2,4,6-8,16-18H2,1,3H3
InChIKeyVFVRSWXEHNXRSI-UHFFFAOYSA-N
MW516.56 g/mol
LogP7.18
Rot. Bonds12

About [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate

[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate (PubChem CID 170017671) has the molecular formula C29H31F3O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
PubChem CID170017671
Molecular FormulaC29H31F3O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)oc2c1)CC(F)(F)F
InChIInChI=1S/C29H31F3O5/c1-4-6-7-8-20-9-12-24(19(3)13-20)25-14-22-10-11-23(15-26(22)37-28(25)34)35-17-21(16-29(30,31)32)18-36-27(33)5-2/h5,9-15,21H,2,4,6-8,16-18H2,1,3H3
InChIKeyVFVRSWXEHNXRSI-UHFFFAOYSA-N
XLogP7.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate 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

[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] 2-methylprop-2-enoate
CID 153306106
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[2-methyl-3-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]oxy]propyl] prop-2-enoate
CID 146390852
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[2-[[2-(2-ethyl-4-pentylphenyl)-1-propan-2-ylindol-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146390784
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxyoctyl] prop-2-enoate
CID 153306097
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
CID 145263260

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate (CID 170017671) is [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)oc2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate?
The InChIKey is VFVRSWXEHNXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3O5/c1-4-6-7-8-20-9-12-24(19(3)13-20)25-14-22-10-11-23(15-26(22)37-28(25)34)35-17-21(16-29(30,31)32)18-36-27(33)5-2/h5,9-15,21H,2,4,6-8,16-18H2,1,3H3.
What are the key properties of [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate?
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate has a molecular weight of 516.56 g/mol, XLogP of 7.18, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate is sourced from PubChem (CID 170017671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).