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

C29H22ClN2NaO5 — CID 159453302

IUPACsodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)nn2)cc1.[Na+]
InChIInChI=1S/C29H23ClN2O5.Na/c1-17-2-4-18(5-3-17)25-11-8-20(31-32-25)14-26(33)19-6-9-21(10-7-19)37-28-16-27-23(15-24(28)30)22(29(34)35)12-13-36-27;/h2-11,15-16,22H,12-14H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyLTQPATTVPFEIJN-UHFFFAOYSA-M
MW536.95 g/mol
LogP1.94
Rot. Bonds7

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

sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 159453302) has the molecular formula C29H22ClN2NaO5 and a molecular weight of 536.95 g/mol. Its IUPAC name is sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID159453302
Molecular FormulaC29H22ClN2NaO5
Molecular Weight536.95 g/mol
Exact Mass536.11
IUPAC Namesodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCc1ccc(-c2ccc(CC(=O)c3ccc(Oc4cc5c(cc4Cl)C(C(=O)[O-])CCO5)cc3)nn2)cc1.[Na+]
InChIInChI=1S/C29H23ClN2O5.Na/c1-17-2-4-18(5-3-17)25-11-8-20(31-32-25)14-26(33)19-6-9-21(10-7-19)37-28-16-27-23(15-24(28)30)22(29(34)35)12-13-36-27;/h2-11,15-16,22H,12-14H2,1H3,(H,34,35);/q;+1/p-1
InChIKeyLTQPATTVPFEIJN-UHFFFAOYSA-M
XLogP1.94
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.95
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate (CID 159453302) is sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)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-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is Cc1ccc(-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-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is LTQPATTVPFEIJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H23ClN2O5.Na/c1-17-2-4-18(5-3-17)25-11-8-20(31-32-25)14-26(33)19-6-9-21(10-7-19)37-28-16-27-23(15-24(28)30)22(29(34)35)12-13-36-27;/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-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate?
sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 536.95 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-7-[4-[2-[6-(4-methylphenyl)pyridazin-3-yl]acetyl]phenoxy]-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 159453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).