[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate

C30H33F3O5 — CID 145263260

IUPAC[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C30H33F3O5/c1-7-9-10-11-19-12-15-22(24(16-19)30(31,32)33)23-17-20-13-14-21(18-25(20)36-27(23)35)37-28(3,4)29(5,6)38-26(34)8-2/h8,12-18H,2,7,9-11H2,1,3-6H3
InChIKeyPTPHDFNLXHZZPQ-UHFFFAOYSA-N
MW530.58 g/mol
LogP7.88
Rot. Bonds10

About [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate

[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate (PubChem CID 145263260) has the molecular formula C30H33F3O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate.

Molecular Properties

Compound Name[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
PubChem CID145263260
Molecular FormulaC30H33F3O5
Molecular Weight530.58 g/mol
Exact Mass530.23
IUPAC Name[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C30H33F3O5/c1-7-9-10-11-19-12-15-22(24(16-19)30(31,32)33)23-17-20-13-14-21(18-25(20)36-27(23)35)37-28(3,4)29(5,6)38-26(34)8-2/h8,12-18H,2,7,9-11H2,1,3-6H3
InChIKeyPTPHDFNLXHZZPQ-UHFFFAOYSA-N
XLogP7.88
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 57.88
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 [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] 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

7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
7-[(E)-ethylidene(trifluoromethyl)-λ4-sulfanyl]oxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 162619301
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747
[3-[4-ethyl-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;tris([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate);bis([2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]sulfanylmethyl prop-2-enoate);[2-oxo-3-[4-(trifluoromethoxy)phenyl]chromen-7-yl]oxymethyl prop-2-enoate
CID 159272392
[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
CID 155262382
[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-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[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
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
[4,4,4-trifluoro-2-[[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]butyl] prop-2-enoate
CID 170017671

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate?
The IUPAC name of [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate (CID 145263260) is [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate.
What is the SMILES notation for [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate?
The canonical SMILES for [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate is C=CC(=O)OC(C)(C)C(C)(C)Oc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate?
The InChIKey is PTPHDFNLXHZZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3O5/c1-7-9-10-11-19-12-15-22(24(16-19)30(31,32)33)23-17-20-13-14-21(18-25(20)36-27(23)35)37-28(3,4)29(5,6)38-26(34)8-2/h8,12-18H,2,7,9-11H2,1,3-6H3.
What are the key properties of [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate?
[2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate has a molecular weight of 530.58 g/mol, XLogP of 7.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxybutan-2-yl] prop-2-enoate is sourced from PubChem (CID 145263260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).