sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H11ClF3NaO4 — CID 87870753

IUPACsodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=Cc1ccc(Cc2cc3c(cc2Cl)C=C(C(=O)[O-])C(C(F)(F)F)O3)cc1.[Na+]
InChIInChI=1S/C19H12ClF3O4.Na/c20-15-7-13-6-14(18(25)26)17(19(21,22)23)27-16(13)8-12(15)5-10-1-3-11(9-24)4-2-10;/h1-4,6-9,17H,5H2,(H,25,26);/q;+1/p-1
InChIKeyPHHJWUNIFRLKTL-UHFFFAOYSA-M
MW418.73 g/mol
LogP0.20
Rot. Bonds4

About sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate

sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 87870753) has the molecular formula C19H11ClF3NaO4 and a molecular weight of 418.73 g/mol. Its IUPAC name is sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID87870753
Molecular FormulaC19H11ClF3NaO4
Molecular Weight418.73 g/mol
Exact Mass418.02
IUPAC Namesodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=Cc1ccc(Cc2cc3c(cc2Cl)C=C(C(=O)[O-])C(C(F)(F)F)O3)cc1.[Na+]
InChIInChI=1S/C19H12ClF3O4.Na/c20-15-7-13-6-14(18(25)26)17(19(21,22)23)27-16(13)8-12(15)5-10-1-3-11(9-24)4-2-10;/h1-4,6-9,17H,5H2,(H,25,26);/q;+1/p-1
InChIKeyPHHJWUNIFRLKTL-UHFFFAOYSA-M
XLogP0.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.73
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 87870753) is sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=Cc1ccc(Cc2cc3c(cc2Cl)C=C(C(=O)[O-])C(C(F)(F)F)O3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is PHHJWUNIFRLKTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12ClF3O4.Na/c20-15-7-13-6-14(18(25)26)17(19(21,22)23)27-16(13)8-12(15)5-10-1-3-11(9-24)4-2-10;/h1-4,6-9,17H,5H2,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 418.73 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[(4-formylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 87870753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).