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

C28H18Cl3N2NaO5 — CID 67287581

IUPACsodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Nc1cccc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H19Cl3N2O5.Na/c29-17-8-4-15(5-9-17)22-2-1-3-23(32-22)33-27(34)16-6-10-18(11-7-16)38-26-21(30)14-20-19(28(35)36)12-13-37-25(20)24(26)31;/h1-11,14,19H,12-13H2,(H,35,36)(H,32,33,34);/q;+1/p-1
InChIKeyAVRYFDTWKRUHGK-UHFFFAOYSA-M
MW591.81 g/mol
LogP3.37
Rot. Bonds6

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

sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67287581) has the molecular formula C28H18Cl3N2NaO5 and a molecular weight of 591.81 g/mol. Its IUPAC name is sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67287581
Molecular FormulaC28H18Cl3N2NaO5
Molecular Weight591.81 g/mol
Exact Mass590.02
IUPAC Namesodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Nc1cccc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C28H19Cl3N2O5.Na/c29-17-8-4-15(5-9-17)22-2-1-3-23(32-22)33-27(34)16-6-10-18(11-7-16)38-26-21(30)14-20-19(28(35)36)12-13-37-25(20)24(26)31;/h1-11,14,19H,12-13H2,(H,35,36)(H,32,33,34);/q;+1/p-1
InChIKeyAVRYFDTWKRUHGK-UHFFFAOYSA-M
XLogP3.37
TPSA100.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.81
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67287581) is sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(Nc1cccc(-c2ccc(Cl)cc2)n1)c1ccc(Oc2c(Cl)cc3c(c2Cl)OCCC3C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is AVRYFDTWKRUHGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H19Cl3N2O5.Na/c29-17-8-4-15(5-9-17)22-2-1-3-23(32-22)33-27(34)16-6-10-18(11-7-16)38-26-21(30)14-20-19(28(35)36)12-13-37-25(20)24(26)31;/h1-11,14,19H,12-13H2,(H,35,36)(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 591.81 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6,8-dichloro-7-[4-[[6-(4-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67287581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).