2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid

C18H12ClF3O4 — CID 142774332

IUPAC2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H12ClF3O4/c1-25-13-7-2-10-8-14(16(23)24)17(18(20,21)22,26-15(10)9-13)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,23,24)
InChIKeyDOYITKUQRGUFRA-UHFFFAOYSA-N
MW384.74 g/mol
LogP4.67
Rot. Bonds3

About 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid

2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid (PubChem CID 142774332) has the molecular formula C18H12ClF3O4 and a molecular weight of 384.74 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
PubChem CID142774332
Molecular FormulaC18H12ClF3O4
Molecular Weight384.74 g/mol
Exact Mass384.04
IUPAC Name2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)OC(c1ccc(Cl)cc1)(C(F)(F)F)C(C(=O)O)=C2
InChIInChI=1S/C18H12ClF3O4/c1-25-13-7-2-10-8-14(16(23)24)17(18(20,21)22,26-15(10)9-13)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,23,24)
InChIKeyDOYITKUQRGUFRA-UHFFFAOYSA-N
XLogP4.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774341
2-chloro-7-methyl-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 174402227
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
2-(3-chlorophenoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 142774384
3,7-dimethoxy-2,2-dimethylchromene
CID 70516159
8-methoxy-2,3-dihydro-1-benzoxepine-4-carbonyl chloride
CID 23045009
2-chloro-7-(cyclohexylmethyl)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 151617860
ethyl 2,2-difluoro-6-methoxychromene-3-carboxylate
CID 102225579
(7-methoxy-2H-chromen-3-yl) hydrogen carbonate
CID 70423170
2,2-bis(4-methoxyphenyl)-6-(trifluoromethyl)-1,3-benzodioxole-4-carboxylic acid
CID 59643033
2-(N-(4-chlorophenyl)sulfonyl-2,4-dimethoxyanilino)propanoic acid
CID 50895135
(2S)-2-(2-methoxyethoxy)-2-(trifluoromethyl)chromene-3-carboxylic acid
CID 99992703

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid (CID 142774332) is 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid is COc1ccc2c(c1)OC(c1ccc(Cl)cc1)(C(F)(F)F)C(C(=O)O)=C2.
What is the InChIKey of 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
The InChIKey is DOYITKUQRGUFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4/c1-25-13-7-2-10-8-14(16(23)24)17(18(20,21)22,26-15(10)9-13)11-3-5-12(19)6-4-11/h2-9H,1H3,(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid?
2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid has a molecular weight of 384.74 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methoxy-2-(trifluoromethyl)chromene-3-carboxylic acid is sourced from PubChem (CID 142774332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).