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

C27H18ClFN3NaO5 — CID 67288389

IUPACsodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C27H19ClFN3O5.Na/c28-21-13-20-19(27(34)35)11-12-36-23(20)14-24(21)37-18-7-3-16(4-8-18)26(33)30-25-10-9-22(31-32-25)15-1-5-17(29)6-2-15;/h1-10,13-14,19H,11-12H2,(H,34,35)(H,30,32,33);/q;+1/p-1
InChIKeyARHSVVQPVIIVBZ-UHFFFAOYSA-M
MW541.90 g/mol
LogP1.60
Rot. Bonds6

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

sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 67288389) has the molecular formula C27H18ClFN3NaO5 and a molecular weight of 541.90 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID67288389
Molecular FormulaC27H18ClFN3NaO5
Molecular Weight541.90 g/mol
Exact Mass541.08
IUPAC Namesodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESO=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C27H19ClFN3O5.Na/c28-21-13-20-19(27(34)35)11-12-36-23(20)14-24(21)37-18-7-3-16(4-8-18)26(33)30-25-10-9-22(31-32-25)15-1-5-17(29)6-2-15;/h1-10,13-14,19H,11-12H2,(H,34,35)(H,30,32,33);/q;+1/p-1
InChIKeyARHSVVQPVIIVBZ-UHFFFAOYSA-M
XLogP1.60
TPSA113.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.90
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[6-chloro-7-[4-[[6-(4-chloro-3-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392806
[6-chloro-7-[4-[[6-(3,4-dichlorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromen-4-yl] hydrogen carbonate
CID 121392795
sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 159453302
sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 159432275
6-chloro-7-[4-[[6-(4-chlorophenyl)-5-fluoro-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67287015
6-chloro-7-[4-[[5-(2-chlorophenyl)-2-pyridinyl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 67288346
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-(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

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 67288389) is sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is O=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is ARHSVVQPVIIVBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H19ClFN3O5.Na/c28-21-13-20-19(27(34)35)11-12-36-23(20)14-24(21)37-18-7-3-16(4-8-18)26(33)30-25-10-9-22(31-32-25)15-1-5-17(29)6-2-15;/h1-10,13-14,19H,11-12H2,(H,34,35)(H,30,32,33);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 541.90 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 67288389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).