sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C24H16Cl3NaO5 — CID 147557377

IUPACsodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Cc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H17Cl3O5.Na/c25-15-5-1-13(2-6-15)11-20(28)14-3-7-16(8-4-14)32-23-19(26)12-18-17(24(29)30)9-10-31-22(18)21(23)27;/h1-8,12,17H,9-11H2,(H,29,30);/q;+1/p-1
InChIKeyFRYBJIZASURPFO-UHFFFAOYSA-M
MW513.74 g/mol
LogP2.48
Rot. Bonds6

About sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 147557377) has the molecular formula C24H16Cl3NaO5 and a molecular weight of 513.74 g/mol. Its IUPAC name is sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID147557377
Molecular FormulaC24H16Cl3NaO5
Molecular Weight513.74 g/mol
Exact Mass512.00
IUPAC Namesodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Cc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H17Cl3O5.Na/c25-15-5-1-13(2-6-15)11-20(28)14-3-7-16(8-4-14)32-23-19(26)12-18-17(24(29)30)9-10-31-22(18)21(23)27;/h1-8,12,17H,9-11H2,(H,29,30);/q;+1/p-1
InChIKeyFRYBJIZASURPFO-UHFFFAOYSA-M
XLogP2.48
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 147557377) is sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(Cc1ccc(Cl)cc1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is FRYBJIZASURPFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17Cl3O5.Na/c25-15-5-1-13(2-6-15)11-20(28)14-3-7-16(8-4-14)32-23-19(26)12-18-17(24(29)30)9-10-31-22(18)21(23)27;/h1-8,12,17H,9-11H2,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 513.74 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-dichloro-7-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 147557377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).