sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C29H26Cl2NNaO5 — CID 67081457

IUPACsodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NC1CCCC(c2ccc(Cl)cc2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C29H27Cl2NO5.Na/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-24(15-25(27)31)23(29(34)35)12-13-36-26;/h4-11,15-16,19,21,23H,1-3,12-14H2,(H,32,33)(H,34,35);/q;+1/p-1
InChIKeyJTXNJDGQJDJHRK-UHFFFAOYSA-M
MW562.43 g/mol
LogP2.86
Rot. Bonds6

About sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67081457) has the molecular formula C29H26Cl2NNaO5 and a molecular weight of 562.43 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67081457
Molecular FormulaC29H26Cl2NNaO5
Molecular Weight562.43 g/mol
Exact Mass561.11
IUPAC Namesodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NC1CCCC(c2ccc(Cl)cc2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C29H27Cl2NO5.Na/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-24(15-25(27)31)23(29(34)35)12-13-36-26;/h4-11,15-16,19,21,23H,1-3,12-14H2,(H,32,33)(H,34,35);/q;+1/p-1
InChIKeyJTXNJDGQJDJHRK-UHFFFAOYSA-M
XLogP2.86
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
[6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90339931
sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide
CID 143918994
sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600715
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide
CID 143918978
sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600551
sodium 6-chloro-7-[4-[2-[3-(4-methoxyphenyl)cyclopentyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244444
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-[4-[4-chloro-2-(4-chlorophenoxy)phenyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244605
sodium 6-chloro-7-[4-[2-(2-methylsulfanylphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600555
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-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67081457) is sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NC1CCCC(c2ccc(Cl)cc2)C1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is JTXNJDGQJDJHRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27Cl2NO5.Na/c30-20-8-4-17(5-9-20)19-2-1-3-21(14-19)32-28(33)18-6-10-22(11-7-18)37-27-16-26-24(15-25(27)31)23(29(34)35)12-13-36-26;/h4-11,15-16,19,21,23H,1-3,12-14H2,(H,32,33)(H,34,35);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 562.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67081457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).