4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H11F3O3 — CID 139433145

IUPAC4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2OC1
InChIInChI=1S/C17H11F3O3/c18-17(19,20)11-6-7-14-12(8-11)15(10-4-2-1-3-5-10)13(9-23-14)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyNDVCBWYBOMLCQP-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.98
Rot. Bonds2

About 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid

4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 139433145) has the molecular formula C17H11F3O3 and a molecular weight of 320.27 g/mol. Its IUPAC name is 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID139433145
Molecular FormulaC17H11F3O3
Molecular Weight320.27 g/mol
Exact Mass320.07
IUPAC Name4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2OC1
InChIInChI=1S/C17H11F3O3/c18-17(19,20)11-6-7-14-12(8-11)15(10-4-2-1-3-5-10)13(9-23-14)16(21)22/h1-8H,9H2,(H,21,22)
InChIKeyNDVCBWYBOMLCQP-UHFFFAOYSA-N
XLogP3.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-oxo-6-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylic acid
CID 163279477
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CID 172603158
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
CID 166610069
1-[[4-[4-(trifluoromethyl)phenyl]-2H-chromen-3-yl]methyl]piperidine
CID 66837167
3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
CID 139445445
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
2-phenyl-4-(trifluoromethyl)benzenesulfinic acid
CID 174890866
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
2-oxo-N-[2-phenyl-4-(trifluoromethyl)phenyl]acetamide
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4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzoic acid
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CID 68949773

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 139433145) is 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2OC1.
What is the InChIKey of 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is NDVCBWYBOMLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O3/c18-17(19,20)11-6-7-14-12(8-11)15(10-4-2-1-3-5-10)13(9-23-14)16(21)22/h1-8H,9H2,(H,21,22).
What are the key properties of 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-6-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 139433145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).