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

C31H26NNaO7 — CID 143918947

IUPACsodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1ccccc1Oc1ccccc1)c1ccc(Oc2cc3c(cc2O)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C31H27NO7.Na/c33-26-18-25-24(31(35)36)15-17-37-28(25)19-29(26)39-23-12-10-21(11-13-23)30(34)32-16-14-20-6-4-5-9-27(20)38-22-7-2-1-3-8-22;/h1-13,18-19,24,33H,14-17H2,(H,32,34)(H,35,36);/q;+1/p-1
InChIKeyIZDSZWHMMBUTOC-UHFFFAOYSA-M
MW547.54 g/mol
LogP1.57
Rot. Bonds9

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

sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 143918947) has the molecular formula C31H26NNaO7 and a molecular weight of 547.54 g/mol. Its IUPAC name is sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID143918947
Molecular FormulaC31H26NNaO7
Molecular Weight547.54 g/mol
Exact Mass547.16
IUPAC Namesodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NCCc1ccccc1Oc1ccccc1)c1ccc(Oc2cc3c(cc2O)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C31H27NO7.Na/c33-26-18-25-24(31(35)36)15-17-37-28(25)19-29(26)39-23-12-10-21(11-13-23)30(34)32-16-14-20-6-4-5-9-27(20)38-22-7-2-1-3-8-22;/h1-13,18-19,24,33H,14-17H2,(H,32,34)(H,35,36);/q;+1/p-1
InChIKeyIZDSZWHMMBUTOC-UHFFFAOYSA-M
XLogP1.57
TPSA117.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.54
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600551
sodium 7-[4-[2-(4-bromo-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599425
sodium 6-chloro-7-[4-[2-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
4-[[6-chloro-4-[(Z)-1-hydroxybut-1-enyl]-3,4-dihydro-2H-chromen-7-yl]oxy]-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 70943131
6-chloro-7-[4-(2-phenylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599261
6-chloro-7-[4-(2-naphthalen-2-ylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 44599432
CID 89121448
CID 89121448
sodium 7-[4-[(1-bromo-2-phenylethyl)carbamoyl]phenoxy]-6-chloro-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080467

Frequently Asked Questions

What is the IUPAC name of sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 143918947) is sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NCCc1ccccc1Oc1ccccc1)c1ccc(Oc2cc3c(cc2O)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is IZDSZWHMMBUTOC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27NO7.Na/c33-26-18-25-24(31(35)36)15-17-37-28(25)19-29(26)39-23-12-10-21(11-13-23)30(34)32-16-14-20-6-4-5-9-27(20)38-22-7-2-1-3-8-22;/h1-13,18-19,24,33H,14-17H2,(H,32,34)(H,35,36);/q;+1/p-1.
What are the key properties of sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 547.54 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-hydroxy-7-[4-[2-(2-phenoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 143918947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).