2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid

C18H12ClF3O4 — CID 44611201

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)O)C(c1ccc(C(F)(F)F)c(Cl)c1)O2
InChIInChI=1S/C18H12ClF3O4/c1-25-11-3-5-15-10(6-11)7-12(17(23)24)16(26-15)9-2-4-13(14(19)8-9)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeySCKTVNGCSQNUKL-UHFFFAOYSA-N
MW384.74 g/mol
LogP4.97
Rot. Bonds3

About 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid

2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid (PubChem CID 44611201) has the molecular formula C18H12ClF3O4 and a molecular weight of 384.74 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid
PubChem CID44611201
Molecular FormulaC18H12ClF3O4
Molecular Weight384.74 g/mol
Exact Mass384.04
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc2c(c1)C=C(C(=O)O)C(c1ccc(C(F)(F)F)c(Cl)c1)O2
InChIInChI=1S/C18H12ClF3O4/c1-25-11-3-5-15-10(6-11)7-12(17(23)24)16(26-15)9-2-4-13(14(19)8-9)18(20,21)22/h2-8,16H,1H3,(H,23,24)
InChIKeySCKTVNGCSQNUKL-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid (CID 44611201) is 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)O)C(c1ccc(C(F)(F)F)c(Cl)c1)O2.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The InChIKey is SCKTVNGCSQNUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3O4/c1-25-11-3-5-15-10(6-11)7-12(17(23)24)16(26-15)9-2-4-13(14(19)8-9)18(20,21)22/h2-8,16H,1H3,(H,23,24).
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid?
2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid has a molecular weight of 384.74 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 44611201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).