sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C25H20Cl2NNaO6 — CID 44600551

IUPACsodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCOc1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C25H21Cl2NO6.Na/c26-19-3-1-2-4-21(19)33-12-10-28-24(29)15-5-7-16(8-6-15)34-23-14-22-18(13-20(23)27)17(25(30)31)9-11-32-22;/h1-8,13-14,17H,9-12H2,(H,28,29)(H,30,31);/q;+1/p-1
InChIKeyOKBBPLMOCXUKEM-UHFFFAOYSA-M
MW524.33 g/mol
LogP1.21
Rot. Bonds8

About sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 44600551) has the molecular formula C25H20Cl2NNaO6 and a molecular weight of 524.33 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID44600551
Molecular FormulaC25H20Cl2NNaO6
Molecular Weight524.33 g/mol
Exact Mass523.06
IUPAC Namesodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCOc1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C25H21Cl2NO6.Na/c26-19-3-1-2-4-21(19)33-12-10-28-24(29)15-5-7-16(8-6-15)34-23-14-22-18(13-20(23)27)17(25(30)31)9-11-32-22;/h1-8,13-14,17H,9-12H2,(H,28,29)(H,30,31);/q;+1/p-1
InChIKeyOKBBPLMOCXUKEM-UHFFFAOYSA-M
XLogP1.21
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
sodium 6-chloro-7-[4-[2-[2-[(2-methylpropan-2-yl)oxy]phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600553
sodium 6-chloro-7-[4-[2-(2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600555
sodium 6-chloro-7-[4-[2-(2-chloro-4-phenylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080401
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080467
sodium 6-chloro-7-[4-[2-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 143918947
sodium 6-chloro-7-[4-[(1-phenoxy-2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080419
sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 44600551) is sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NCCOc1ccccc1Cl)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is OKBBPLMOCXUKEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21Cl2NO6.Na/c26-19-3-1-2-4-21(19)33-12-10-28-24(29)15-5-7-16(8-6-15)34-23-14-22-18(13-20(23)27)17(25(30)31)9-11-32-22;/h1-8,13-14,17H,9-12H2,(H,28,29)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 524.33 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 44600551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).