4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C21H17ClF4O4 — CID 142947334

IUPAC4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCc1ccc(O)cc1)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F
InChIInChI=1S/C21H17ClF4O4/c22-16-10-13-9-15(19(21(24,25)26)30-18(13)11-17(16)23)20(28)29-8-2-1-3-12-4-6-14(27)7-5-12/h4-7,9-11,19,27H,1-3,8H2
InChIKeySLUCVVZYPLGANW-UHFFFAOYSA-N
MW444.81 g/mol
LogP5.46
Rot. Bonds6

About 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 142947334) has the molecular formula C21H17ClF4O4 and a molecular weight of 444.81 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID142947334
Molecular FormulaC21H17ClF4O4
Molecular Weight444.81 g/mol
Exact Mass444.08
IUPAC Name4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCc1ccc(O)cc1)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F
InChIInChI=1S/C21H17ClF4O4/c22-16-10-13-9-15(19(21(24,25)26)30-18(13)11-17(16)23)20(28)29-8-2-1-3-12-4-6-14(27)7-5-12/h4-7,9-11,19,27H,1-3,8H2
InChIKeySLUCVVZYPLGANW-UHFFFAOYSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate 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-nitrooxybutyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 72991635
2-[2-[7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carbonyl]oxyethoxy]ethoxy-hydroxyazanium
CID 144889694
4-hydroxybutyl (2S)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 91105278
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
6-chloro-7-(2-chloro-4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11177988
6-chloro-7-pentyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 142650160
2-nitrosooxyethoxycarbonyloxymethyl (2S)-7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155200378
7-benzyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947310
2-nitrooxyethoxycarbonyloxymethyl 7-tert-butyl-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 155182135
sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870753
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 142947334) is 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCc1ccc(O)cc1)C1=Cc2cc(Cl)c(F)cc2OC1C(F)(F)F.
What is the InChIKey of 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is SLUCVVZYPLGANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF4O4/c22-16-10-13-9-15(19(21(24,25)26)30-18(13)11-17(16)23)20(28)29-8-2-1-3-12-4-6-14(27)7-5-12/h4-7,9-11,19,27H,1-3,8H2.
What are the key properties of 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 444.81 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)butyl 6-chloro-7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 142947334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).