sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

C28H25Cl2N2NaO5 — CID 44600715

IUPACsodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C28H26Cl2N2O5.Na/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-23(15-24(26)30)22(28(34)35)10-13-36-25;/h1-7,14-16,19,22H,8-13H2,(H,31,33)(H,34,35);/q;+1/p-1
InChIKeyLMYBJLOTUQJRJE-UHFFFAOYSA-M
MW563.41 g/mol
LogP1.80
Rot. Bonds6

About sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate

sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 44600715) has the molecular formula C28H25Cl2N2NaO5 and a molecular weight of 563.41 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID44600715
Molecular FormulaC28H25Cl2N2NaO5
Molecular Weight563.41 g/mol
Exact Mass562.10
IUPAC Namesodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C28H26Cl2N2O5.Na/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-23(15-24(26)30)22(28(34)35)10-13-36-25;/h1-7,14-16,19,22H,8-13H2,(H,31,33)(H,34,35);/q;+1/p-1
InChIKeyLMYBJLOTUQJRJE-UHFFFAOYSA-M
XLogP1.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 90340044
sodium 6-chloro-7-[4-[[4-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67080893
sodium 6-chloro-7-[4-[[3-(4-chlorophenyl)cyclohexyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67081457
sodium 6-chloro-7-[4-(2-cyclopentylethylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44601359
sodium 6-chloro-7-[4-[2-(2-chlorophenoxy)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600551
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-(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-[(2-methylpropan-2-yl)oxy]phenyl]ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44600553
sodium 6-chloro-7-[4-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
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-[(3-chlorophenoxy)-(2-phenylethyl)carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 87293652

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 44600715) is sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is LMYBJLOTUQJRJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26Cl2N2O5.Na/c29-18-2-1-3-20(14-18)32-11-8-19(9-12-32)31-27(33)17-4-6-21(7-5-17)37-26-16-25-23(15-24(26)30)22(28(34)35)10-13-36-25;/h1-7,14-16,19,22H,8-13H2,(H,31,33)(H,34,35);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 563.41 g/mol, XLogP of 1.80, 6 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-[[1-(3-chlorophenyl)piperidin-4-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 44600715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).