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

C29H22ClN2NaO6 — CID 159432275

IUPACsodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)nn2)cc1.[Na+]
InChIInChI=1S/C29H23ClN2O6.Na/c1-36-20-7-2-17(3-8-20)25-11-6-19(31-32-25)14-26(33)18-4-9-21(10-5-18)38-28-16-27-23(15-24(28)30)22(29(34)35)12-13-37-27;/h2-11,15-16,22H,12-14H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyLRDCCJJYLMKMAQ-UHFFFAOYSA-M
MW552.95 g/mol
LogP1.64
Rot. Bonds8

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

sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 159432275) has the molecular formula C29H22ClN2NaO6 and a molecular weight of 552.95 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID159432275
Molecular FormulaC29H22ClN2NaO6
Molecular Weight552.95 g/mol
Exact Mass552.11
IUPAC Namesodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCOc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)nn2)cc1.[Na+]
InChIInChI=1S/C29H23ClN2O6.Na/c1-36-20-7-2-17(3-8-20)25-11-6-19(31-32-25)14-26(33)18-4-9-21(10-5-18)38-28-16-27-23(15-24(28)30)22(29(34)35)12-13-37-27;/h2-11,15-16,22H,12-14H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyLRDCCJJYLMKMAQ-UHFFFAOYSA-M
XLogP1.64
TPSA110.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.95
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[[6-(4-fluorophenyl)pyridazin-3-yl]carbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 67288389
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-[4-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 158751282
6-chloro-7-[4-[2-[5-(6-methoxy-2-methyl-3-pyridinyl)-2-pyridinyl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 159340474
sodium 6-chloro-7-[4-[4-(2-chloro-4-cyclopropylphenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244461
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-[4-(2,6-dichlorophenyl)butanoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 58244442
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-(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-(4-cyclopropyl-2-methoxyphenyl)ethylcarbamoyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
CID 44599427

Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 159432275) is sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is COc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)nn2)cc1.[Na+].
What is the InChIKey of sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is LRDCCJJYLMKMAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23ClN2O6.Na/c1-36-20-7-2-17(3-8-20)25-11-6-19(31-32-25)14-26(33)18-4-9-21(10-5-18)38-28-16-27-23(15-24(28)30)22(29(34)35)12-13-37-27;/h2-11,15-16,22H,12-14H2,1H3,(H,34,35);/q;+1/p-1.
What are the key properties of sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 552.95 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[2-[6-(4-methoxyphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 159432275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).